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

C63H49NS — CID 144907493

IUPACbis(1-methylnaphthalene);7-[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.Cc1cccc2ccccc12.Cc1cccc2ccccc12
InChIInChI=1S/C41H29NS.2C11H10/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;2*1-9-5-4-7-10-6-2-3-8-11(9)10/h2-12,14-25,37H,13H2,1H3;2*2-8H,1H3
InChIKeyYNZKZEFJUZBWFG-UHFFFAOYSA-N
MW852.16 g/mol
LogP18.01
Rot. Bonds3

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

bis(1-methylnaphthalene);7-[2-(4-methylphenyl)phenyl]-9-naphtho[2,1-b][1]benzothiol-10-yl-1,9a-dihydrocarbazole (PubChem CID 144907493) has the molecular formula C63H49NS and a molecular weight of 852.16 g/mol. Its IUPAC name is bis(1-methylnaphthalene);7-[2-(4-methylphenyl)phenyl]-9-naphtho[2,1-b][1]benzothiol-10-yl-1,9a-dihydrocarbazole.

Molecular Properties

Compound Namebis(1-methylnaphthalene);7-[2-(4-methylphenyl)phenyl]-9-naphtho[2,1-b][1]benzothiol-10-yl-1,9a-dihydrocarbazole
PubChem CID144907493
Molecular FormulaC63H49NS
Molecular Weight852.16 g/mol
Exact Mass851.36
IUPAC Namebis(1-methylnaphthalene);7-[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.Cc1cccc2ccccc12.Cc1cccc2ccccc12
InChIInChI=1S/C41H29NS.2C11H10/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;2*1-9-5-4-7-10-6-2-3-8-11(9)10/h2-12,14-25,37H,13H2,1H3;2*2-8H,1H3
InChIKeyYNZKZEFJUZBWFG-UHFFFAOYSA-N
XLogP18.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.16
LogP ≤ 518.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-[2-(4-methylphenyl)phenyl]-9-naphtho[2,1-b][1]benzothiol-10-yl-1,9a-dihydrocarbazole
CID 144907494
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
9-dibenzothiophen-3-yl-2-[2-(4-methylphenyl)phenyl]carbazole;1-methylnaphthalene;2-methylnaphthalene
CID 144907617
6-[4-methyl-3-(2-methylphenyl)phenyl]-9-(4-phenylphenyl)-1,9a-dihydrocarbazole
CID 167230365
11-[3-[3-(3-methylphenyl)phenyl]phenyl]naphtho[2,1-b][1]benzothiole
CID 142294051
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
9-[4-[4-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-1,9a-dihydrocarbazole
CID 143136477
8-(3-methylphenyl)naphtho[2,1-b][1]benzothiole
CID 166880433
N,N-bis(3-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
CID 177116933
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-[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 bis(1-methylnaphthalene);7-[2-(4-methylphenyl)phenyl]-9-naphtho[2,1-b][1]benzothiol-10-yl-1,9a-dihydrocarbazole?
The IUPAC name of bis(1-methylnaphthalene);7-[2-(4-methylphenyl)phenyl]-9-naphtho[2,1-b][1]benzothiol-10-yl-1,9a-dihydrocarbazole (CID 144907493) is bis(1-methylnaphthalene);7-[2-(4-methylphenyl)phenyl]-9-naphtho[2,1-b][1]benzothiol-10-yl-1,9a-dihydrocarbazole.
What is the SMILES notation for bis(1-methylnaphthalene);7-[2-(4-methylphenyl)phenyl]-9-naphtho[2,1-b][1]benzothiol-10-yl-1,9a-dihydrocarbazole?
The canonical SMILES for bis(1-methylnaphthalene);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.Cc1cccc2ccccc12.Cc1cccc2ccccc12.
What is the InChIKey of bis(1-methylnaphthalene);7-[2-(4-methylphenyl)phenyl]-9-naphtho[2,1-b][1]benzothiol-10-yl-1,9a-dihydrocarbazole?
The InChIKey is YNZKZEFJUZBWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29NS.2C11H10/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;2*1-9-5-4-7-10-6-2-3-8-11(9)10/h2-12,14-25,37H,13H2,1H3;2*2-8H,1H3.
What are the key properties of bis(1-methylnaphthalene);7-[2-(4-methylphenyl)phenyl]-9-naphtho[2,1-b][1]benzothiol-10-yl-1,9a-dihydrocarbazole?
bis(1-methylnaphthalene);7-[2-(4-methylphenyl)phenyl]-9-naphtho[2,1-b][1]benzothiol-10-yl-1,9a-dihydrocarbazole has a molecular weight of 852.16 g/mol, XLogP of 18.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methylnaphthalene);7-[2-(4-methylphenyl)phenyl]-9-naphtho[2,1-b][1]benzothiol-10-yl-1,9a-dihydrocarbazole is sourced from PubChem (CID 144907493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).