27-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene

C52H30N4 — CID 130260128

IUPAC27-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene
SMILESc1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5c6c7ccccc7n7c8cc9ccccc9cc8c(cc54)c67)nc4c3ccc3ccccc34)cc2)cc1
InChIInChI=1S/C52H30N4/c1-2-12-31(13-3-1)32-22-24-34(25-23-32)49-40-27-26-33-14-6-7-17-37(33)50(40)54-52(53-49)56-44-21-11-8-18-38(44)47-46(56)30-42-41-28-35-15-4-5-16-36(35)29-45(41)55-43-20-10-9-19-39(43)48(47)51(42)55/h1-30H
InChIKeyYTXAMESDQVFXDR-UHFFFAOYSA-N
MW710.84 g/mol
LogP13.52
Rot. Bonds3

About 27-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene

27-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene (PubChem CID 130260128) has the molecular formula C52H30N4 and a molecular weight of 710.84 g/mol. Its IUPAC name is 27-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene.

Molecular Properties

Compound Name27-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene
PubChem CID130260128
Molecular FormulaC52H30N4
Molecular Weight710.84 g/mol
Exact Mass710.25
IUPAC Name27-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene
SMILESc1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5c6c7ccccc7n7c8cc9ccccc9cc8c(cc54)c67)nc4c3ccc3ccccc34)cc2)cc1
InChIInChI=1S/C52H30N4/c1-2-12-31(13-3-1)32-22-24-34(25-23-32)49-40-27-26-33-14-6-7-17-37(33)50(40)54-52(53-49)56-44-21-11-8-18-38(44)47-46(56)30-42-41-28-35-15-4-5-16-36(35)29-45(41)55-43-20-10-9-19-39(43)48(47)51(42)55/h1-30H
InChIKeyYTXAMESDQVFXDR-UHFFFAOYSA-N
XLogP13.52
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.84
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 27-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene with MolForge

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Related Compounds

13-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene
CID 130259956
3-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene
CID 130259647
9-(4-naphthalen-2-ylbenzo[h]quinazolin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene
CID 130259141
21-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaene
CID 130258749
23-(4-naphthalen-2-ylquinazolin-2-yl)-4,19-diphenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17(22),18,20-dodecaene
CID 130259787
27-(4-carbazol-9-ylquinazolin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene;27-(4-phenanthren-9-ylquinazolin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene;27-[4-(4-phenylphenyl)quinazolin-2-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene
CID 161463062
21-[4-(4-phenylphenyl)quinazolin-2-yl]-12,21-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22,24,26,28-tetradecaene
CID 130259337
2-benzo[c]carbazol-7-yl-5-(4-phenylbenzo[h]quinazolin-2-yl)benzo[b]carbazole
CID 146375723
5-[9-[4-(3-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 145243189
4-naphthalen-2-yl-2-(5-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 138708684
27-(4-naphthalen-1-ylquinazolin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene
CID 130258189
2-(3-naphthalen-2-ylcarbazol-9-yl)-4-phenylbenzo[h]quinazoline
CID 122497106

Frequently Asked Questions

What is the IUPAC name of 27-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene?
The IUPAC name of 27-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene (CID 130260128) is 27-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene.
What is the SMILES notation for 27-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene?
The canonical SMILES for 27-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene is c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5c6c7ccccc7n7c8cc9ccccc9cc8c(cc54)c67)nc4c3ccc3ccccc34)cc2)cc1.
What is the InChIKey of 27-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene?
The InChIKey is YTXAMESDQVFXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4/c1-2-12-31(13-3-1)32-22-24-34(25-23-32)49-40-27-26-33-14-6-7-17-37(33)50(40)54-52(53-49)56-44-21-11-8-18-38(44)47-46(56)30-42-41-28-35-15-4-5-16-36(35)29-45(41)55-43-20-10-9-19-39(43)48(47)51(42)55/h1-30H.
What are the key properties of 27-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene?
27-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene has a molecular weight of 710.84 g/mol, XLogP of 13.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 27-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene is sourced from PubChem (CID 130260128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).