7-[2-(4-methylphenyl)phenyl]-9-naphtho[2,1-b][1]benzothiol-10-yl-1,9a-dihydrocarbazole

C41H29NS — CID 144907494

IUPAC7-[2-(4-methylphenyl)phenyl]-9-naphtho[2,1-b][1]benzothiol-10-yl-1,9a-dihydrocarbazole
SMILESCc1ccc(-c2ccccc2-c2ccc3c(c2)N(c2ccc4sc5ccc6ccccc6c5c4c2)C2CC=CC=C32)cc1
InChIInChI=1S/C41H29NS/c1-26-14-16-28(17-15-26)31-9-4-5-10-32(31)29-18-21-35-34-12-6-7-13-37(34)42(38(35)24-29)30-20-23-39-36(25-30)41-33-11-3-2-8-27(33)19-22-40(41)43-39/h2-12,14-25,37H,13H2,1H3
InChIKeyJDKWKXARVLGWFT-UHFFFAOYSA-N
MW567.76 g/mol
LogP11.71
Rot. Bonds3

About 7-[2-(4-methylphenyl)phenyl]-9-naphtho[2,1-b][1]benzothiol-10-yl-1,9a-dihydrocarbazole

7-[2-(4-methylphenyl)phenyl]-9-naphtho[2,1-b][1]benzothiol-10-yl-1,9a-dihydrocarbazole (PubChem CID 144907494) has the molecular formula C41H29NS and a molecular weight of 567.76 g/mol. Its IUPAC name is 7-[2-(4-methylphenyl)phenyl]-9-naphtho[2,1-b][1]benzothiol-10-yl-1,9a-dihydrocarbazole.

Molecular Properties

Compound Name7-[2-(4-methylphenyl)phenyl]-9-naphtho[2,1-b][1]benzothiol-10-yl-1,9a-dihydrocarbazole
PubChem CID144907494
Molecular FormulaC41H29NS
Molecular Weight567.76 g/mol
Exact Mass567.20
IUPAC Name7-[2-(4-methylphenyl)phenyl]-9-naphtho[2,1-b][1]benzothiol-10-yl-1,9a-dihydrocarbazole
SMILESCc1ccc(-c2ccccc2-c2ccc3c(c2)N(c2ccc4sc5ccc6ccccc6c5c4c2)C2CC=CC=C32)cc1
InChIInChI=1S/C41H29NS/c1-26-14-16-28(17-15-26)31-9-4-5-10-32(31)29-18-21-35-34-12-6-7-13-37(34)42(38(35)24-29)30-20-23-39-36(25-30)41-33-11-3-2-8-27(33)19-22-40(41)43-39/h2-12,14-25,37H,13H2,1H3
InChIKeyJDKWKXARVLGWFT-UHFFFAOYSA-N
XLogP11.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.76
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

bis(1-methylnaphthalene);7-[2-(4-methylphenyl)phenyl]-9-naphtho[2,1-b][1]benzothiol-10-yl-1,9a-dihydrocarbazole
CID 144907493
22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18-decaene
CID 126621474
9-[4-[6-[4-(1,9a-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-4-yl]phenyl]carbazole
CID 90337088
10-[9-[2-[2-(6-methylcyclohexa-1,3-dien-1-yl)cyclopenta-1,4-dien-1-yl]quinazolin-4-yl]dibenzothiophen-2-yl]-7-phenylbenzo[c]carbazole
CID 166905212
11-[3-[3-(3-methylphenyl)phenyl]phenyl]naphtho[2,1-b][1]benzothiole
CID 142294051
8-(3-methylphenyl)naphtho[2,1-b][1]benzothiole
CID 166880433
9-dibenzothiophen-3-yl-2-[2-(4-methylphenyl)phenyl]carbazole;1-methylnaphthalene;2-methylnaphthalene
CID 144907617
N-(7,8-dihydronaphthalen-1-yl)-N-[3-[2-(9-naphtho[2,1-b][1]benzothiol-10-ylcarbazol-2-yl)phenyl]phenyl]naphthalen-1-amine
CID 144907544
N,N-bis(3-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
CID 177116933
5-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-9,24-dithiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene
CID 130190934
20-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-12,16-dithiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
CID 130190938
N-[4-[2-(9-dibenzothiophen-2-yl-4b,5-dihydrocarbazol-3-yl)phenyl]phenyl]-N-phenyl-3-(4-phenylphenyl)aniline
CID 144844401

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-methylphenyl)phenyl]-9-naphtho[2,1-b][1]benzothiol-10-yl-1,9a-dihydrocarbazole?
The IUPAC name of 7-[2-(4-methylphenyl)phenyl]-9-naphtho[2,1-b][1]benzothiol-10-yl-1,9a-dihydrocarbazole (CID 144907494) is 7-[2-(4-methylphenyl)phenyl]-9-naphtho[2,1-b][1]benzothiol-10-yl-1,9a-dihydrocarbazole.
What is the SMILES notation for 7-[2-(4-methylphenyl)phenyl]-9-naphtho[2,1-b][1]benzothiol-10-yl-1,9a-dihydrocarbazole?
The canonical SMILES for 7-[2-(4-methylphenyl)phenyl]-9-naphtho[2,1-b][1]benzothiol-10-yl-1,9a-dihydrocarbazole is Cc1ccc(-c2ccccc2-c2ccc3c(c2)N(c2ccc4sc5ccc6ccccc6c5c4c2)C2CC=CC=C32)cc1.
What is the InChIKey of 7-[2-(4-methylphenyl)phenyl]-9-naphtho[2,1-b][1]benzothiol-10-yl-1,9a-dihydrocarbazole?
The InChIKey is JDKWKXARVLGWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29NS/c1-26-14-16-28(17-15-26)31-9-4-5-10-32(31)29-18-21-35-34-12-6-7-13-37(34)42(38(35)24-29)30-20-23-39-36(25-30)41-33-11-3-2-8-27(33)19-22-40(41)43-39/h2-12,14-25,37H,13H2,1H3.
What are the key properties of 7-[2-(4-methylphenyl)phenyl]-9-naphtho[2,1-b][1]benzothiol-10-yl-1,9a-dihydrocarbazole?
7-[2-(4-methylphenyl)phenyl]-9-naphtho[2,1-b][1]benzothiol-10-yl-1,9a-dihydrocarbazole has a molecular weight of 567.76 g/mol, XLogP of 11.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-methylphenyl)phenyl]-9-naphtho[2,1-b][1]benzothiol-10-yl-1,9a-dihydrocarbazole is sourced from PubChem (CID 144907494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).