11-[4-(9-phenylcarbazol-3-yl)benzo[h]quinazolin-2-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene

C46H26N4S2 — CID 155790814

IUPAC11-[4-(9-phenylcarbazol-3-yl)benzo[h]quinazolin-2-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6c7ccccc7sc6c6sc7ccccc7c65)nc5c4ccc4ccccc45)ccc32)cc1
InChIInChI=1S/C46H26N4S2/c1-2-13-29(14-3-1)49-36-19-9-6-16-31(36)35-26-28(23-25-37(35)49)40-34-24-22-27-12-4-5-15-30(27)41(34)48-46(47-40)50-42-32-17-7-10-20-38(32)51-44(42)45-43(50)33-18-8-11-21-39(33)52-45/h1-26H
InChIKeyCBEPWFVHTJQYOV-UHFFFAOYSA-N
MW698.88 g/mol
LogP13.07
Rot. Bonds3

About 11-[4-(9-phenylcarbazol-3-yl)benzo[h]quinazolin-2-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene

11-[4-(9-phenylcarbazol-3-yl)benzo[h]quinazolin-2-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene (PubChem CID 155790814) has the molecular formula C46H26N4S2 and a molecular weight of 698.88 g/mol. Its IUPAC name is 11-[4-(9-phenylcarbazol-3-yl)benzo[h]quinazolin-2-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene.

Molecular Properties

Compound Name11-[4-(9-phenylcarbazol-3-yl)benzo[h]quinazolin-2-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
PubChem CID155790814
Molecular FormulaC46H26N4S2
Molecular Weight698.88 g/mol
Exact Mass698.16
IUPAC Name11-[4-(9-phenylcarbazol-3-yl)benzo[h]quinazolin-2-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6c7ccccc7sc6c6sc7ccccc7c65)nc5c4ccc4ccccc45)ccc32)cc1
InChIInChI=1S/C46H26N4S2/c1-2-13-29(14-3-1)49-36-19-9-6-16-31(36)35-26-28(23-25-37(35)49)40-34-24-22-27-12-4-5-15-30(27)41(34)48-46(47-40)50-42-32-17-7-10-20-38(32)51-44(42)45-43(50)33-18-8-11-21-39(33)52-45/h1-26H
InChIKeyCBEPWFVHTJQYOV-UHFFFAOYSA-N
XLogP13.07
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.88
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline
CID 121402159
2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-(4-phenylphenyl)benzo[h]quinazoline
CID 130355727
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-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 162473143
methane;24-(4-phenylbenzo[h]quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole
CID 157091549
2-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]-4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline
CID 121465327
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
4-phenyl-2,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzo[h]quinazoline
CID 134189759
2-(3-carbazol-9-ylcarbazol-9-yl)-4-[6-(3-carbazol-9-ylcarbazol-9-yl)naphthalen-2-yl]benzo[h]quinazoline
CID 121401988
4-phenyl-2-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzo[h]quinazoline
CID 121402040
14-phenyl-10-(4-phenylbenzo[h]quinazolin-2-yl)-16-thia-10,14-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15(23),17,19,21-decaene
CID 118602378
28-[9-(4-phenylbenzo[h]quinazolin-2-yl)carbazol-3-yl]-5-thia-19-azaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),6,8,10,13,16,20,22,24,26(30),27-tetradecaene
CID 142324583

Frequently Asked Questions

What is the IUPAC name of 11-[4-(9-phenylcarbazol-3-yl)benzo[h]quinazolin-2-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The IUPAC name of 11-[4-(9-phenylcarbazol-3-yl)benzo[h]quinazolin-2-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene (CID 155790814) is 11-[4-(9-phenylcarbazol-3-yl)benzo[h]quinazolin-2-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene.
What is the SMILES notation for 11-[4-(9-phenylcarbazol-3-yl)benzo[h]quinazolin-2-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The canonical SMILES for 11-[4-(9-phenylcarbazol-3-yl)benzo[h]quinazolin-2-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene is c1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6c7ccccc7sc6c6sc7ccccc7c65)nc5c4ccc4ccccc45)ccc32)cc1.
What is the InChIKey of 11-[4-(9-phenylcarbazol-3-yl)benzo[h]quinazolin-2-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The InChIKey is CBEPWFVHTJQYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4S2/c1-2-13-29(14-3-1)49-36-19-9-6-16-31(36)35-26-28(23-25-37(35)49)40-34-24-22-27-12-4-5-15-30(27)41(34)48-46(47-40)50-42-32-17-7-10-20-38(32)51-44(42)45-43(50)33-18-8-11-21-39(33)52-45/h1-26H.
What are the key properties of 11-[4-(9-phenylcarbazol-3-yl)benzo[h]quinazolin-2-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
11-[4-(9-phenylcarbazol-3-yl)benzo[h]quinazolin-2-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene has a molecular weight of 698.88 g/mol, XLogP of 13.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(9-phenylcarbazol-3-yl)benzo[h]quinazolin-2-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene is sourced from PubChem (CID 155790814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).