9-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-3-(2-phenylcarbazol-9-yl)carbazole

C54H32N4S — CID 155485518

IUPAC9-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-3-(2-phenylcarbazol-9-yl)carbazole
SMILESc1ccc(-c2ccc3c4ccccc4n(-c4ccc5c(c4)c4ccccc4n5-c4nc(-c5cc6sc7ccccc7c6c6ccccc56)c5ccccc5n4)c3c2)cc1
InChIInChI=1S/C54H32N4S/c1-2-14-33(15-3-1)34-26-28-39-37-17-7-11-23-46(37)57(49(39)30-34)35-27-29-48-43(31-35)38-18-8-12-24-47(38)58(48)54-55-45-22-10-6-20-41(45)53(56-54)44-32-51-52(40-19-5-4-16-36(40)44)42-21-9-13-25-50(42)59-51/h1-32H
InChIKeyAKBXISXCHVQKHP-UHFFFAOYSA-N
MW768.95 g/mol
LogP14.68
Rot. Bonds4

About 9-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-3-(2-phenylcarbazol-9-yl)carbazole

9-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-3-(2-phenylcarbazol-9-yl)carbazole (PubChem CID 155485518) has the molecular formula C54H32N4S and a molecular weight of 768.95 g/mol. Its IUPAC name is 9-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-3-(2-phenylcarbazol-9-yl)carbazole.

Molecular Properties

Compound Name9-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-3-(2-phenylcarbazol-9-yl)carbazole
PubChem CID155485518
Molecular FormulaC54H32N4S
Molecular Weight768.95 g/mol
Exact Mass768.23
IUPAC Name9-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-3-(2-phenylcarbazol-9-yl)carbazole
SMILESc1ccc(-c2ccc3c4ccccc4n(-c4ccc5c(c4)c4ccccc4n5-c4nc(-c5cc6sc7ccccc7c6c6ccccc56)c5ccccc5n4)c3c2)cc1
InChIInChI=1S/C54H32N4S/c1-2-14-33(15-3-1)34-26-28-39-37-17-7-11-23-46(37)57(49(39)30-34)35-27-29-48-43(31-35)38-18-8-12-24-47(38)58(48)54-55-45-22-10-6-20-41(45)53(56-54)44-32-51-52(40-19-5-4-16-36(40)44)42-21-9-13-25-50(42)59-51/h1-32H
InChIKeyAKBXISXCHVQKHP-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-carbazol-9-yl-7-(4-dibenzothiophen-1-ylquinazolin-2-yl)benzo[c]carbazole
CID 162481219
3-[9-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]-9-(4-phenylquinazolin-2-yl)carbazole
CID 138475093
3-[9-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 155485669
5-(4-naphthalen-1-ylquinazolin-2-yl)-3-[9-(4-phenylphenyl)carbazol-3-yl]benzo[b]carbazole
CID 142474116
3-dibenzothiophen-3-yl-9-(4-perylen-3-ylquinazolin-2-yl)carbazole
CID 90129214
2-[9-[4-(4-carbazol-9-ylphenyl)quinazolin-2-yl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[4-(4-carbazol-9-ylphenyl)quinazolin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 162263267
3-(4-dibenzothiophen-2-ylphenyl)-9-[4-(3,5-diphenylphenyl)quinazolin-2-yl]carbazole
CID 118067250
3-[9-(4-dibenzothiophen-3-ylquinazolin-2-yl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(4-naphthalen-1-ylquinazolin-2-yl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(4-naphthalen-2-ylquinazolin-2-yl)carbazol-3-yl]-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazole
CID 165104887
2-[9-(2,3-diphenylquinoxalin-6-yl)carbazol-2-yl]-9-(4-phenylquinazolin-2-yl)carbazole
CID 163545205
15-phenyl-28-(4-phenylquinazolin-2-yl)-10,18-dithia-28-azaoctacyclo[15.14.0.02,14.03,11.04,9.019,31.021,29.022,27]hentriaconta-1(17),2(14),3(11),4,6,8,12,15,19,21(29),22,24,26,30-tetradecaene
CID 162425336
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
3-carbazol-9-yl-9-[4-[7-[4-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-dibenzothiophen-2-ylquinazolin-7-yl]phenyl]dibenzofuran-2-yl]quinazolin-2-yl]carbazole
CID 139315619

Frequently Asked Questions

What is the IUPAC name of 9-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-3-(2-phenylcarbazol-9-yl)carbazole?
The IUPAC name of 9-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-3-(2-phenylcarbazol-9-yl)carbazole (CID 155485518) is 9-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-3-(2-phenylcarbazol-9-yl)carbazole.
What is the SMILES notation for 9-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-3-(2-phenylcarbazol-9-yl)carbazole?
The canonical SMILES for 9-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-3-(2-phenylcarbazol-9-yl)carbazole is c1ccc(-c2ccc3c4ccccc4n(-c4ccc5c(c4)c4ccccc4n5-c4nc(-c5cc6sc7ccccc7c6c6ccccc56)c5ccccc5n4)c3c2)cc1.
What is the InChIKey of 9-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-3-(2-phenylcarbazol-9-yl)carbazole?
The InChIKey is AKBXISXCHVQKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4S/c1-2-14-33(15-3-1)34-26-28-39-37-17-7-11-23-46(37)57(49(39)30-34)35-27-29-48-43(31-35)38-18-8-12-24-47(38)58(48)54-55-45-22-10-6-20-41(45)53(56-54)44-32-51-52(40-19-5-4-16-36(40)44)42-21-9-13-25-50(42)59-51/h1-32H.
What are the key properties of 9-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-3-(2-phenylcarbazol-9-yl)carbazole?
9-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-3-(2-phenylcarbazol-9-yl)carbazole 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 9-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-3-(2-phenylcarbazol-9-yl)carbazole is sourced from PubChem (CID 155485518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).