3-[9-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)carbazol-3-yl]-9-phenylcarbazole

C54H32N4S — CID 155485669

IUPAC3-[9-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)carbazol-3-yl]-9-phenylcarbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4nc(-c5cc6ccccc6c6c5sc5ccccc56)c5ccccc5n4)ccc32)cc1
InChIInChI=1S/C54H32N4S/c1-2-15-36(16-3-1)57-46-23-11-7-18-38(46)42-30-33(26-28-48(42)57)34-27-29-49-43(31-34)39-19-8-12-24-47(39)58(49)54-55-45-22-10-6-20-40(45)52(56-54)44-32-35-14-4-5-17-37(35)51-41-21-9-13-25-50(41)59-53(44)51/h1-32H
InChIKeyBITDZYLNEXTPBS-UHFFFAOYSA-N
MW768.95 g/mol
LogP14.68
Rot. Bonds4

About 3-[9-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)carbazol-3-yl]-9-phenylcarbazole

3-[9-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)carbazol-3-yl]-9-phenylcarbazole (PubChem CID 155485669) has the molecular formula C54H32N4S and a molecular weight of 768.95 g/mol. Its IUPAC name is 3-[9-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)carbazol-3-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[9-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)carbazol-3-yl]-9-phenylcarbazole
PubChem CID155485669
Molecular FormulaC54H32N4S
Molecular Weight768.95 g/mol
Exact Mass768.23
IUPAC Name3-[9-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)carbazol-3-yl]-9-phenylcarbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4nc(-c5cc6ccccc6c6c5sc5ccccc56)c5ccccc5n4)ccc32)cc1
InChIInChI=1S/C54H32N4S/c1-2-15-36(16-3-1)57-46-23-11-7-18-38(46)42-30-33(26-28-48(42)57)34-27-29-49-43(31-34)39-19-8-12-24-47(39)58(49)54-55-45-22-10-6-20-40(45)52(56-54)44-32-35-14-4-5-17-37(35)51-41-21-9-13-25-50(41)59-53(44)51/h1-32H
InChIKeyBITDZYLNEXTPBS-UHFFFAOYSA-N
XLogP14.68
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.95
LogP ≤ 514.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;5-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)-7-phenylindolo[2,3-b]carbazole
CID 158925541
4-[7-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)benzo[c]carbazol-10-yl]-N,N-diphenylaniline
CID 155485478
3-[9-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]-9-(4-phenylquinazolin-2-yl)carbazole
CID 138475093
2-dibenzothiophen-4-yl-7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole;3-(9-phenylcarbazol-3-yl)-7-(4-phenylquinazolin-2-yl)benzo[c]carbazole
CID 159438708
3-(9-phenylcarbazol-3-yl)-9-[4-(9-phenylcarbazol-3-yl)quinazolin-2-yl]carbazole
CID 118133212
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
6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]quinoline
CID 126501192
24-(3-phenylphenyl)-20-[9-(4-phenylquinazolin-2-yl)carbazol-3-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(23),19,21-undecaene
CID 130452319
12-[4-(9-phenylcarbazol-3-yl)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 71109102
3-(9-phenylcarbazol-3-yl)-9-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]carbazole
CID 90050965
9-phenyl-3-(9-phenylcarbazol-3-yl)-6-[9-[4-[4-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]quinazolin-4-yl]phenyl]phenyl]carbazol-3-yl]carbazole
CID 146176762
3-[9-(4-dibenzothiophen-4-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-phenyl-14-(4-phenylquinazolin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 159551431

Frequently Asked Questions

What is the IUPAC name of 3-[9-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)carbazol-3-yl]-9-phenylcarbazole?
The IUPAC name of 3-[9-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)carbazol-3-yl]-9-phenylcarbazole (CID 155485669) is 3-[9-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)carbazol-3-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[9-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)carbazol-3-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[9-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)carbazol-3-yl]-9-phenylcarbazole is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4nc(-c5cc6ccccc6c6c5sc5ccccc56)c5ccccc5n4)ccc32)cc1.
What is the InChIKey of 3-[9-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)carbazol-3-yl]-9-phenylcarbazole?
The InChIKey is BITDZYLNEXTPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4S/c1-2-15-36(16-3-1)57-46-23-11-7-18-38(46)42-30-33(26-28-48(42)57)34-27-29-49-43(31-34)39-19-8-12-24-47(39)58(49)54-55-45-22-10-6-20-40(45)52(56-54)44-32-35-14-4-5-17-37(35)51-41-21-9-13-25-50(41)59-53(44)51/h1-32H.
What are the key properties of 3-[9-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)carbazol-3-yl]-9-phenylcarbazole?
3-[9-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)carbazol-3-yl]-9-phenylcarbazole has a molecular weight of 768.95 g/mol, XLogP of 14.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)carbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 155485669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).