25-[4-[3-[2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)benzo[h]quinazolin-4-yl]-5-phenylphenyl]phenyl]-13-[1-(7-phenylnaphthalen-2-yl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaene

C114H66N6 — CID 166821234

IUPAC25-[4-[3-[2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)benzo[h]quinazolin-4-yl]-5-phenylphenyl]phenyl]-13-[1-(7-phenylnaphthalen-2-yl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaene
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5c4c4ccccc4c4ccc6c(c7cc8ccccc8cc7n6-c6nc(-c7ccc8ccc(-c9ccccc9)cc8c7)c7c(ccc8ccccc87)n6)c45)cc3)cc(-c3nc(-n4c5cc6ccccc6cc5c5c6c7ccccc7c7ccccc7c6ccc54)nc4c3ccc3ccccc34)c2)cc1
InChIInChI=1S/C114H66N6/c1-3-22-67(23-4-1)78-48-44-70-45-49-79(59-80(70)58-78)111-107-85-32-13-11-26-71(85)51-55-99(107)115-113(117-111)119-101-57-54-94-90-37-18-19-38-91(90)104-84(40-21-41-95(104)106(94)109(101)98-64-75-29-8-9-30-76(75)65-102(98)119)73-46-42-69(43-47-73)82-60-81(68-24-5-2-6-25-68)61-83(62-82)110-96-52-50-72-27-12-14-33-86(72)112(96)118-114(116-110)120-100-56-53-93-89-36-16-15-34-87(89)88-35-17-20-39-92(88)105(93)108(100)97-63-74-28-7-10-31-77(74)66-103(97)120/h1-66H
InChIKeyVMPYDNLBIFLSPZ-UHFFFAOYSA-N
MW1519.82 g/mol
LogP30.45
Rot. Bonds8

About 25-[4-[3-[2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)benzo[h]quinazolin-4-yl]-5-phenylphenyl]phenyl]-13-[1-(7-phenylnaphthalen-2-yl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaene

25-[4-[3-[2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)benzo[h]quinazolin-4-yl]-5-phenylphenyl]phenyl]-13-[1-(7-phenylnaphthalen-2-yl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaene (PubChem CID 166821234) has the molecular formula C114H66N6 and a molecular weight of 1519.82 g/mol. Its IUPAC name is 25-[4-[3-[2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)benzo[h]quinazolin-4-yl]-5-phenylphenyl]phenyl]-13-[1-(7-phenylnaphthalen-2-yl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaene.

Molecular Properties

Compound Name25-[4-[3-[2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)benzo[h]quinazolin-4-yl]-5-phenylphenyl]phenyl]-13-[1-(7-phenylnaphthalen-2-yl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaene
PubChem CID166821234
Molecular FormulaC114H66N6
Molecular Weight1519.82 g/mol
Exact Mass1518.53
IUPAC Name25-[4-[3-[2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)benzo[h]quinazolin-4-yl]-5-phenylphenyl]phenyl]-13-[1-(7-phenylnaphthalen-2-yl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaene
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5c4c4ccccc4c4ccc6c(c7cc8ccccc8cc7n6-c6nc(-c7ccc8ccc(-c9ccccc9)cc8c7)c7c(ccc8ccccc87)n6)c45)cc3)cc(-c3nc(-n4c5cc6ccccc6cc5c5c6c7ccccc7c7ccccc7c6ccc54)nc4c3ccc3ccccc34)c2)cc1
InChIInChI=1S/C114H66N6/c1-3-22-67(23-4-1)78-48-44-70-45-49-79(59-80(70)58-78)111-107-85-32-13-11-26-71(85)51-55-99(107)115-113(117-111)119-101-57-54-94-90-37-18-19-38-91(90)104-84(40-21-41-95(104)106(94)109(101)98-64-75-29-8-9-30-76(75)65-102(98)119)73-46-42-69(43-47-73)82-60-81(68-24-5-2-6-25-68)61-83(62-82)110-96-52-50-72-27-12-14-33-86(72)112(96)118-114(116-110)120-100-56-53-93-89-36-16-15-34-87(89)88-35-17-20-39-92(88)105(93)108(100)97-63-74-28-7-10-31-77(74)66-103(97)120/h1-66H
InChIKeyVMPYDNLBIFLSPZ-UHFFFAOYSA-N
XLogP30.45
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001519.82
LogP ≤ 530.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 25-[4-[3-[2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)benzo[h]quinazolin-4-yl]-5-phenylphenyl]phenyl]-13-[1-(7-phenylnaphthalen-2-yl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaene with MolForge

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Related Compounds

12-(4-naphthalen-2-yl-7-phenylquinazolin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 139361469
12-[4-(3,5-diphenylphenyl)quinazolin-2-yl]-6-naphthalen-1-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;9-phenyl-12-[4-(4-phenylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-phenyl-12-(4-phenylquinazolin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 161270236
2-[25-[3-[26-[2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-phenylbenzo[h]quinazolin-5-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-13-yl]-1-phenylbenzo[f]quinazolin-8-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-13-yl]-4-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 166821228
5-(6,7-diphenyl-4-triphenylen-2-ylquinazolin-2-yl)-3-phenylbenzo[b]carbazole;5-(4-naphthalen-1-yl-7-naphthalen-2-ylquinazolin-2-yl)-2-(4-phenylphenyl)benzo[b]carbazole;5-(4-naphthalen-1-yl-6-naphthalen-2-ylquinazolin-2-yl)-1-triphenylen-2-ylbenzo[b]carbazole
CID 157483627
12-[4-[3-(4-phenylphenyl)phenyl]quinazolin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 118535672
2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidine;13-[1-(9-phenylcarbazol-3-yl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene;13-[4-(9-phenylcarbazol-3-yl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene
CID 163531586
9-phenyl-12-[4-(3-phenylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 130467267
13-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene
CID 134398898
2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-[3-phenyl-5-[4-[13-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-25-yl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 166821433
2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine;13-[1-(4-phenylphenyl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene;13-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
CID 163790896
3-naphthalen-2-yl-1-[3-[3-(3-phenylphenyl)phenyl]phenyl]benzo[f]quinazoline;2-naphthalen-2-yl-4-[3-[3-(3-phenylphenyl)phenyl]phenyl]benzo[h]quinazoline;bis(2-naphthalen-2-yl-4-[4-[3-(3-phenylphenyl)phenyl]phenyl]benzo[h]quinazoline);3-naphthalen-2-yl-1-[4-[4-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzo[f]quinazoline;2-naphthalen-2-yl-4-[4-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzo[h]quinazoline
CID 160741572
28-(1-naphthalen-2-ylbenzo[f]quinazolin-3-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene;28-(4-naphthalen-2-ylbenzo[h]quinazolin-2-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene;28-(1-phenylbenzo[f]quinazolin-3-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene;28-(4-phenylbenzo[h]quinazolin-2-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene;28-[1-(4-phenylphenyl)benzo[f]quinazolin-3-yl]-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene;28-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene
CID 160876599

Frequently Asked Questions

What is the IUPAC name of 25-[4-[3-[2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)benzo[h]quinazolin-4-yl]-5-phenylphenyl]phenyl]-13-[1-(7-phenylnaphthalen-2-yl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaene?
The IUPAC name of 25-[4-[3-[2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)benzo[h]quinazolin-4-yl]-5-phenylphenyl]phenyl]-13-[1-(7-phenylnaphthalen-2-yl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaene (CID 166821234) is 25-[4-[3-[2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)benzo[h]quinazolin-4-yl]-5-phenylphenyl]phenyl]-13-[1-(7-phenylnaphthalen-2-yl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaene.
What is the SMILES notation for 25-[4-[3-[2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)benzo[h]quinazolin-4-yl]-5-phenylphenyl]phenyl]-13-[1-(7-phenylnaphthalen-2-yl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaene?
The canonical SMILES for 25-[4-[3-[2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)benzo[h]quinazolin-4-yl]-5-phenylphenyl]phenyl]-13-[1-(7-phenylnaphthalen-2-yl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaene is c1ccc(-c2cc(-c3ccc(-c4cccc5c4c4ccccc4c4ccc6c(c7cc8ccccc8cc7n6-c6nc(-c7ccc8ccc(-c9ccccc9)cc8c7)c7c(ccc8ccccc87)n6)c45)cc3)cc(-c3nc(-n4c5cc6ccccc6cc5c5c6c7ccccc7c7ccccc7c6ccc54)nc4c3ccc3ccccc34)c2)cc1.
What is the InChIKey of 25-[4-[3-[2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)benzo[h]quinazolin-4-yl]-5-phenylphenyl]phenyl]-13-[1-(7-phenylnaphthalen-2-yl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaene?
The InChIKey is VMPYDNLBIFLSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H66N6/c1-3-22-67(23-4-1)78-48-44-70-45-49-79(59-80(70)58-78)111-107-85-32-13-11-26-71(85)51-55-99(107)115-113(117-111)119-101-57-54-94-90-37-18-19-38-91(90)104-84(40-21-41-95(104)106(94)109(101)98-64-75-29-8-9-30-76(75)65-102(98)119)73-46-42-69(43-47-73)82-60-81(68-24-5-2-6-25-68)61-83(62-82)110-96-52-50-72-27-12-14-33-86(72)112(96)118-114(116-110)120-100-56-53-93-89-36-16-15-34-87(89)88-35-17-20-39-92(88)105(93)108(100)97-63-74-28-7-10-31-77(74)66-103(97)120/h1-66H.
What are the key properties of 25-[4-[3-[2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)benzo[h]quinazolin-4-yl]-5-phenylphenyl]phenyl]-13-[1-(7-phenylnaphthalen-2-yl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaene?
25-[4-[3-[2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)benzo[h]quinazolin-4-yl]-5-phenylphenyl]phenyl]-13-[1-(7-phenylnaphthalen-2-yl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaene has a molecular weight of 1519.82 g/mol, XLogP of 30.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 25-[4-[3-[2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)benzo[h]quinazolin-4-yl]-5-phenylphenyl]phenyl]-13-[1-(7-phenylnaphthalen-2-yl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaene is sourced from PubChem (CID 166821234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).