9-phenyl-1-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]carbazole

C40H25NS — CID 170046255

IUPAC9-phenyl-1-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]carbazole
SMILESc1ccc(-n2c3ccccc3c3cccc(-c4ccc(-c5ccc6c7c(cccc57)-c5ccccc5S6)cc4)c32)cc1
InChIInChI=1S/C40H25NS/c1-2-10-28(11-3-1)41-36-18-6-4-12-31(36)35-17-8-14-30(40(35)41)27-22-20-26(21-23-27)29-24-25-38-39-33(29)15-9-16-34(39)32-13-5-7-19-37(32)42-38/h1-25H
InChIKeyRTISWRPRVXELAC-UHFFFAOYSA-N
MW551.71 g/mol
LogP11.40
Rot. Bonds3

About 9-phenyl-1-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]carbazole

9-phenyl-1-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]carbazole (PubChem CID 170046255) has the molecular formula C40H25NS and a molecular weight of 551.71 g/mol. Its IUPAC name is 9-phenyl-1-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]carbazole.

Molecular Properties

Compound Name9-phenyl-1-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]carbazole
PubChem CID170046255
Molecular FormulaC40H25NS
Molecular Weight551.71 g/mol
Exact Mass551.17
IUPAC Name9-phenyl-1-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]carbazole
SMILESc1ccc(-n2c3ccccc3c3cccc(-c4ccc(-c5ccc6c7c(cccc57)-c5ccccc5S6)cc4)c32)cc1
InChIInChI=1S/C40H25NS/c1-2-10-28(11-3-1)41-36-18-6-4-12-31(36)35-17-8-14-30(40(35)41)27-22-20-26(21-23-27)29-24-25-38-39-33(29)15-9-16-34(39)32-13-5-7-19-37(32)42-38/h1-25H
InChIKeyRTISWRPRVXELAC-UHFFFAOYSA-N
XLogP11.40
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.71
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-phenyl-1-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]carbazole with MolForge

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Related Compounds

11-phenyl-2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)benzo[a]carbazole
CID 170038500
5-phenyl-6-[4-(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 170041761
9-phenyl-1-[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]carbazole
CID 177127872
5-phenyl-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]benzo[b]carbazole
CID 170040861
5-phenyl-11-[4-(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 170041619
11-phenyl-8-[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[a]carbazole
CID 170039111
5-phenyl-8-[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 170039208
12-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 170042559
5-phenyl-7-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)benzo[b]carbazole
CID 170038575
1-[4-(2-methylphenyl)phenyl]-9-phenylcarbazole
CID 146397378
12-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 170042519
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

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-1-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]carbazole?
The IUPAC name of 9-phenyl-1-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]carbazole (CID 170046255) is 9-phenyl-1-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]carbazole.
What is the SMILES notation for 9-phenyl-1-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]carbazole?
The canonical SMILES for 9-phenyl-1-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]carbazole is c1ccc(-n2c3ccccc3c3cccc(-c4ccc(-c5ccc6c7c(cccc57)-c5ccccc5S6)cc4)c32)cc1.
What is the InChIKey of 9-phenyl-1-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]carbazole?
The InChIKey is RTISWRPRVXELAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25NS/c1-2-10-28(11-3-1)41-36-18-6-4-12-31(36)35-17-8-14-30(40(35)41)27-22-20-26(21-23-27)29-24-25-38-39-33(29)15-9-16-34(39)32-13-5-7-19-37(32)42-38/h1-25H.
What are the key properties of 9-phenyl-1-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]carbazole?
9-phenyl-1-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]carbazole has a molecular weight of 551.71 g/mol, XLogP of 11.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-1-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]carbazole is sourced from PubChem (CID 170046255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).