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)-6-[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(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine

C102H58N6O — CID 166821244

IUPAC2-(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)-6-[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(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-n4c5ccc6ccccc6c5c5c6c(ccc54)c4ccccc4c4cc(-c5ccc7oc8nc(-n9c%10ccc%11ccccc%11c%10c%10c%11c%12ccccc%12c%12ccccc%12c%11ccc%109)nc(-c9ccc(-c%10ccccc%10)cc9)c8c7c5)ccc46)nc4c3ccc3ccccc34)cc2)cc1
InChIInChI=1S/C102H58N6O/c1-3-19-59(20-4-1)61-35-39-66(40-36-61)97-82-49-43-65-25-9-12-28-72(65)99(82)105-101(103-97)107-85-52-45-63-23-7-10-26-70(63)92(85)96-87(107)54-51-80-76-32-15-16-33-77(76)83-57-68(44-48-81(83)91(80)96)69-47-56-89-84(58-69)94-98(67-41-37-62(38-42-67)60-21-5-2-6-22-60)104-102(106-100(94)109-89)108-86-53-46-64-24-8-11-27-71(64)93(86)95-88(108)55-50-79-75-31-14-13-29-73(75)74-30-17-18-34-78(74)90(79)95/h1-58H
InChIKeyYKEMDFHDKJGGAA-UHFFFAOYSA-N
MW1383.63 g/mol
LogP27.23
Rot. Bonds7

About 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)-6-[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(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine

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)-6-[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(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 166821244) has the molecular formula C102H58N6O and a molecular weight of 1383.63 g/mol. Its IUPAC name is 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)-6-[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(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-(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)-6-[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(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine
PubChem CID166821244
Molecular FormulaC102H58N6O
Molecular Weight1383.63 g/mol
Exact Mass1382.47
IUPAC Name2-(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)-6-[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(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-n4c5ccc6ccccc6c5c5c6c(ccc54)c4ccccc4c4cc(-c5ccc7oc8nc(-n9c%10ccc%11ccccc%11c%10c%10c%11c%12ccccc%12c%12ccccc%12c%11ccc%109)nc(-c9ccc(-c%10ccccc%10)cc9)c8c7c5)ccc46)nc4c3ccc3ccccc34)cc2)cc1
InChIInChI=1S/C102H58N6O/c1-3-19-59(20-4-1)61-35-39-66(40-36-61)97-82-49-43-65-25-9-12-28-72(65)99(82)105-101(103-97)107-85-52-45-63-23-7-10-26-70(63)92(85)96-87(107)54-51-80-76-32-15-16-33-77(76)83-57-68(44-48-81(83)91(80)96)69-47-56-89-84(58-69)94-98(67-41-37-62(38-42-67)60-21-5-2-6-22-60)104-102(106-100(94)109-89)108-86-53-46-64-24-8-11-27-71(64)93(86)95-88(108)55-50-79-75-31-14-13-29-73(75)74-30-17-18-34-78(74)90(79)95/h1-58H
InChIKeyYKEMDFHDKJGGAA-UHFFFAOYSA-N
XLogP27.23
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001383.63
LogP ≤ 527.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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)-6-[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(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine with MolForge

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Related Compounds

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
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
2-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-4-(4-phenylphenyl)benzo[h]quinazoline
CID 121402019
7-phenyl-10-[9-(4-phenylbenzo[h]quinazolin-2-yl)carbazol-3-yl]benzo[c]carbazole
CID 155153254
2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 163454838
2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-(4-phenylphenyl)benzo[h]quinazoline
CID 130355727
2-(3-naphthalen-2-ylcarbazol-9-yl)-4-phenylbenzo[h]quinazoline
CID 122497106
12-(4-dibenzofuran-2-ylquinazolin-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 129149691
10-(4-phenylbenzo[h]quinazolin-2-yl)-15-oxa-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
CID 167271816
6-phenyl-23-(4-phenylquinazolin-2-yl)-23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene
CID 171044213
9-phenyl-6-[7-(4-phenylbenzo[h]quinazolin-2-yl)benzo[c]carbazol-10-yl]carbazole-3-thiol
CID 131998699
5-carbazol-9-yl-7-phenyl-12-oxa-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene
CID 154600868

Frequently Asked Questions

What is the IUPAC name of 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)-6-[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(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine?
The IUPAC name of 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)-6-[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(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine (CID 166821244) is 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)-6-[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(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine.
What is the SMILES notation for 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)-6-[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(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine?
The canonical SMILES for 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)-6-[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(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-n4c5ccc6ccccc6c5c5c6c(ccc54)c4ccccc4c4cc(-c5ccc7oc8nc(-n9c%10ccc%11ccccc%11c%10c%10c%11c%12ccccc%12c%12ccccc%12c%11ccc%109)nc(-c9ccc(-c%10ccccc%10)cc9)c8c7c5)ccc46)nc4c3ccc3ccccc34)cc2)cc1.
What is the InChIKey of 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)-6-[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(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine?
The InChIKey is YKEMDFHDKJGGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H58N6O/c1-3-19-59(20-4-1)61-35-39-66(40-36-61)97-82-49-43-65-25-9-12-28-72(65)99(82)105-101(103-97)107-85-52-45-63-23-7-10-26-70(63)92(85)96-87(107)54-51-80-76-32-15-16-33-77(76)83-57-68(44-48-81(83)91(80)96)69-47-56-89-84(58-69)94-98(67-41-37-62(38-42-67)60-21-5-2-6-22-60)104-102(106-100(94)109-89)108-86-53-46-64-24-8-11-27-71(64)93(86)95-88(108)55-50-79-75-31-14-13-29-73(75)74-30-17-18-34-78(74)90(79)95/h1-58H.
What are the key properties of 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)-6-[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(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine?
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)-6-[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(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 1383.63 g/mol, XLogP of 27.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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)-6-[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(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 166821244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).