4-phenyl-2-[2-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-h]quinazoline

C50H32N4S — CID 145186637

IUPAC4-phenyl-2-[2-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-h]quinazoline
SMILESC1=CC(c2ccc3c4ccccc4n(-c4nc(-c5ccccc5)c5ccc6c7ccccc7sc6c5n4)c3c2)Cc2c1n(-c1ccccc1)c1ccccc21
InChIInChI=1S/C50H32N4S/c1-3-13-31(14-4-1)47-40-27-26-39-38-19-9-12-22-46(38)55-49(39)48(40)52-50(51-47)54-43-21-11-7-17-35(43)37-25-23-33(30-45(37)54)32-24-28-44-41(29-32)36-18-8-10-20-42(36)53(44)34-15-5-2-6-16-34/h1-28,30,32H,29H2
InChIKeyIIEMJILIKKVOLU-UHFFFAOYSA-N
MW720.90 g/mol
LogP13.06
Rot. Bonds4

About 4-phenyl-2-[2-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-h]quinazoline

4-phenyl-2-[2-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-h]quinazoline (PubChem CID 145186637) has the molecular formula C50H32N4S and a molecular weight of 720.90 g/mol. Its IUPAC name is 4-phenyl-2-[2-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-h]quinazoline.

Molecular Properties

Compound Name4-phenyl-2-[2-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-h]quinazoline
PubChem CID145186637
Molecular FormulaC50H32N4S
Molecular Weight720.90 g/mol
Exact Mass720.23
IUPAC Name4-phenyl-2-[2-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-h]quinazoline
SMILESC1=CC(c2ccc3c4ccccc4n(-c4nc(-c5ccccc5)c5ccc6c7ccccc7sc6c5n4)c3c2)Cc2c1n(-c1ccccc1)c1ccccc21
InChIInChI=1S/C50H32N4S/c1-3-13-31(14-4-1)47-40-27-26-39-38-19-9-12-22-46(38)55-49(39)48(40)52-50(51-47)54-43-21-11-7-17-35(43)37-25-23-33(30-45(37)54)32-24-28-44-41(29-32)36-18-8-10-20-42(36)53(44)34-15-5-2-6-16-34/h1-28,30,32H,29H2
InChIKeyIIEMJILIKKVOLU-UHFFFAOYSA-N
XLogP13.06
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.90
LogP ≤ 513.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-carbazol-9-yl-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118232385
2-(2-dibenzothiophen-4-ylcarbazol-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163932930
2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-h]quinazoline
CID 129298942
2-(11-phenylindolo[2,3-a]carbazol-12-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 134369832
2-(4-methylphenyl)-5-[4-[3-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]phenyl]-1,3,4-oxadiazole
CID 71086025
2-carbazol-9-yl-4-[3-(2-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177271578
3-[9-[3,5-bis(3-fluorophenyl)phenyl]-3,4-dihydrocarbazol-3-yl]-9-phenylcarbazole
CID 163674925
22-(4-phenylquinazolin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 122466175
9-[3-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-methyl-3,4-dihydrocarbazole
CID 166917192
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
9-cyclohexa-1,5-dien-1-yl-3-(9-dibenzothiophen-4-yl-3,4-dihydrocarbazol-3-yl)carbazole
CID 166889623
2-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 139551257

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[2-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-h]quinazoline?
The IUPAC name of 4-phenyl-2-[2-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-h]quinazoline (CID 145186637) is 4-phenyl-2-[2-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-h]quinazoline.
What is the SMILES notation for 4-phenyl-2-[2-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-h]quinazoline?
The canonical SMILES for 4-phenyl-2-[2-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-h]quinazoline is C1=CC(c2ccc3c4ccccc4n(-c4nc(-c5ccccc5)c5ccc6c7ccccc7sc6c5n4)c3c2)Cc2c1n(-c1ccccc1)c1ccccc21.
What is the InChIKey of 4-phenyl-2-[2-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-h]quinazoline?
The InChIKey is IIEMJILIKKVOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4S/c1-3-13-31(14-4-1)47-40-27-26-39-38-19-9-12-22-46(38)55-49(39)48(40)52-50(51-47)54-43-21-11-7-17-35(43)37-25-23-33(30-45(37)54)32-24-28-44-41(29-32)36-18-8-10-20-42(36)53(44)34-15-5-2-6-16-34/h1-28,30,32H,29H2.
What are the key properties of 4-phenyl-2-[2-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-h]quinazoline?
4-phenyl-2-[2-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-h]quinazoline has a molecular weight of 720.90 g/mol, XLogP of 13.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[2-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-h]quinazoline is sourced from PubChem (CID 145186637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).