5-phenyl-2-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,9,11,13(17),14-heptaen-4-yl)phenyl]benzo[b]carbazole

C44H29NS — CID 170040528

IUPAC5-phenyl-2-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,9,11,13(17),14-heptaen-4-yl)phenyl]benzo[b]carbazole
SMILESC1=C(c2cccc(-c3ccc4c(c3)c3cc5ccccc5cc3n4-c3ccccc3)c2)CCC2=C1c1cccc3cccc(c13)S2
InChIInChI=1S/C44H29NS/c1-2-15-35(16-3-1)45-40-21-19-33(25-37(40)38-24-31-9-4-5-10-32(31)27-41(38)45)29-13-6-14-30(23-29)34-20-22-42-39(26-34)36-17-7-11-28-12-8-18-43(46-42)44(28)36/h1-19,21,23-27H,20,22H2
InChIKeyOMKRPLUWLWVZFH-UHFFFAOYSA-N
MW603.79 g/mol
LogP12.45
Rot. Bonds3

About 5-phenyl-2-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,9,11,13(17),14-heptaen-4-yl)phenyl]benzo[b]carbazole

5-phenyl-2-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,9,11,13(17),14-heptaen-4-yl)phenyl]benzo[b]carbazole (PubChem CID 170040528) has the molecular formula C44H29NS and a molecular weight of 603.79 g/mol. Its IUPAC name is 5-phenyl-2-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,9,11,13(17),14-heptaen-4-yl)phenyl]benzo[b]carbazole.

Molecular Properties

Compound Name5-phenyl-2-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,9,11,13(17),14-heptaen-4-yl)phenyl]benzo[b]carbazole
PubChem CID170040528
Molecular FormulaC44H29NS
Molecular Weight603.79 g/mol
Exact Mass603.20
IUPAC Name5-phenyl-2-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,9,11,13(17),14-heptaen-4-yl)phenyl]benzo[b]carbazole
SMILESC1=C(c2cccc(-c3ccc4c(c3)c3cc5ccccc5cc3n4-c3ccccc3)c2)CCC2=C1c1cccc3cccc(c13)S2
InChIInChI=1S/C44H29NS/c1-2-15-35(16-3-1)45-40-21-19-33(25-37(40)38-24-31-9-4-5-10-32(31)27-41(38)45)29-13-6-14-30(23-29)34-20-22-42-39(26-34)36-17-7-11-28-12-8-18-43(46-42)44(28)36/h1-19,21,23-27H,20,22H2
InChIKeyOMKRPLUWLWVZFH-UHFFFAOYSA-N
XLogP12.45
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.79
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-phenyl-2-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,9,11,13(17),14-heptaen-4-yl)phenyl]benzo[b]carbazole with MolForge

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Related Compounds

9-phenyl-2-(25-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15,17,19,25-undecaen-3-yl)carbazole
CID 118860972
12-[4-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 170044952
5-[4-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]benzo[b]carbazole
CID 170041535
2-(5-fluoranthen-2-ylbenzo[b]carbazol-2-yl)-5-phenylbenzo[b]carbazole
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12-[4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 170044270
5-phenyl-7-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)benzo[b]carbazole
CID 170038362
5-phenyl-3-[2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole
CID 170039205
7-phenyl-5-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]benzo[c]carbazole
CID 170044058
9-phenyl-3-(3-phenylphenyl)-6-[4-[9-phenyl-6-(3-phenylphenyl)carbazol-3-yl]phenyl]carbazole
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CID 170043235
diphenyl-[4-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)carbazol-9-yl]phenyl]borane
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CID 170040861

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,9,11,13(17),14-heptaen-4-yl)phenyl]benzo[b]carbazole?
The IUPAC name of 5-phenyl-2-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,9,11,13(17),14-heptaen-4-yl)phenyl]benzo[b]carbazole (CID 170040528) is 5-phenyl-2-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,9,11,13(17),14-heptaen-4-yl)phenyl]benzo[b]carbazole.
What is the SMILES notation for 5-phenyl-2-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,9,11,13(17),14-heptaen-4-yl)phenyl]benzo[b]carbazole?
The canonical SMILES for 5-phenyl-2-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,9,11,13(17),14-heptaen-4-yl)phenyl]benzo[b]carbazole is C1=C(c2cccc(-c3ccc4c(c3)c3cc5ccccc5cc3n4-c3ccccc3)c2)CCC2=C1c1cccc3cccc(c13)S2.
What is the InChIKey of 5-phenyl-2-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,9,11,13(17),14-heptaen-4-yl)phenyl]benzo[b]carbazole?
The InChIKey is OMKRPLUWLWVZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29NS/c1-2-15-35(16-3-1)45-40-21-19-33(25-37(40)38-24-31-9-4-5-10-32(31)27-41(38)45)29-13-6-14-30(23-29)34-20-22-42-39(26-34)36-17-7-11-28-12-8-18-43(46-42)44(28)36/h1-19,21,23-27H,20,22H2.
What are the key properties of 5-phenyl-2-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,9,11,13(17),14-heptaen-4-yl)phenyl]benzo[b]carbazole?
5-phenyl-2-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,9,11,13(17),14-heptaen-4-yl)phenyl]benzo[b]carbazole has a molecular weight of 603.79 g/mol, XLogP of 12.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,9,11,13(17),14-heptaen-4-yl)phenyl]benzo[b]carbazole is sourced from PubChem (CID 170040528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).