2-dibenzothiophen-3-yl-N-(1-methylcyclohexa-2,4-dien-1-yl)-4-(5-methyl-9-naphthalen-1-yl-4b,5-dihydrocarbazol-3-yl)aniline

C48H38N2S — CID 121343585

IUPAC2-dibenzothiophen-3-yl-N-(1-methylcyclohexa-2,4-dien-1-yl)-4-(5-methyl-9-naphthalen-1-yl-4b,5-dihydrocarbazol-3-yl)aniline
SMILESCC1C=CC=C2C1c1cc(-c3ccc(NC4(C)C=CC=CC4)c(-c4ccc5c(c4)sc4ccccc45)c3)ccc1N2c1cccc2ccccc12
InChIInChI=1S/C48H38N2S/c1-31-12-10-18-44-47(31)40-29-34(22-25-43(40)50(44)42-17-11-14-32-13-4-5-15-36(32)42)33-21-24-41(49-48(2)26-8-3-9-27-48)39(28-33)35-20-23-38-37-16-6-7-19-45(37)51-46(38)30-35/h3-26,28-31,47,49H,27H2,1-2H3
InChIKeyULEMIHRAPOSUKE-UHFFFAOYSA-N
MW674.91 g/mol
LogP13.55
Rot. Bonds5

About 2-dibenzothiophen-3-yl-N-(1-methylcyclohexa-2,4-dien-1-yl)-4-(5-methyl-9-naphthalen-1-yl-4b,5-dihydrocarbazol-3-yl)aniline

2-dibenzothiophen-3-yl-N-(1-methylcyclohexa-2,4-dien-1-yl)-4-(5-methyl-9-naphthalen-1-yl-4b,5-dihydrocarbazol-3-yl)aniline (PubChem CID 121343585) has the molecular formula C48H38N2S and a molecular weight of 674.91 g/mol. Its IUPAC name is 2-dibenzothiophen-3-yl-N-(1-methylcyclohexa-2,4-dien-1-yl)-4-(5-methyl-9-naphthalen-1-yl-4b,5-dihydrocarbazol-3-yl)aniline.

Molecular Properties

Compound Name2-dibenzothiophen-3-yl-N-(1-methylcyclohexa-2,4-dien-1-yl)-4-(5-methyl-9-naphthalen-1-yl-4b,5-dihydrocarbazol-3-yl)aniline
PubChem CID121343585
Molecular FormulaC48H38N2S
Molecular Weight674.91 g/mol
Exact Mass674.28
IUPAC Name2-dibenzothiophen-3-yl-N-(1-methylcyclohexa-2,4-dien-1-yl)-4-(5-methyl-9-naphthalen-1-yl-4b,5-dihydrocarbazol-3-yl)aniline
SMILESCC1C=CC=C2C1c1cc(-c3ccc(NC4(C)C=CC=CC4)c(-c4ccc5c(c4)sc4ccccc45)c3)ccc1N2c1cccc2ccccc12
InChIInChI=1S/C48H38N2S/c1-31-12-10-18-44-47(31)40-29-34(22-25-43(40)50(44)42-17-11-14-32-13-4-5-15-36(32)42)33-21-24-41(49-48(2)26-8-3-9-27-48)39(28-33)35-20-23-38-37-16-6-7-19-45(37)51-46(38)30-35/h3-26,28-31,47,49H,27H2,1-2H3
InChIKeyULEMIHRAPOSUKE-UHFFFAOYSA-N
XLogP13.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.91
LogP ≤ 513.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(9H-carbazol-3-yl)-4-[5-methyl-9-(3-phenylphenyl)-4b,5-dihydrocarbazol-3-yl]phenyl]naphthalen-1-amine
CID 121343400
3-[9-(3-dibenzothiophen-3-ylphenyl)carbazol-3-yl]-9-naphthalen-1-ylcarbazole
CID 155305808
4-[9-(4-dibenzothiophen-2-ylphenyl)-8a-methyl-8H-carbazol-3-yl]-N,N-diphenylnaphthalen-1-amine
CID 90131988
4-dibenzothiophen-3-yl-1-methyl-8-(1-naphthalen-2-ylnaphthalen-2-yl)-8-azahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2(7),3,5,9,11,13(24),14,16,18,20,22-undecaene
CID 167068590
7-dibenzothiophen-3-yl-18-(9-naphthalen-1-ylcarbazol-2-yl)-7,18-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaene
CID 170651946
11-dibenzothiophen-3-yl-8-phenyl-1,8-diazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2,4,6,9,11,13(24),14,16,18,20,22-undecaene
CID 163962043
N-[4-[2-(9-dibenzothiophen-2-yl-4b,5-dihydrocarbazol-3-yl)phenyl]phenyl]-N-phenyl-3-(4-phenylphenyl)aniline
CID 144844401
3-(3-bromo-5-dibenzothiophen-3-ylphenyl)-9-naphthalen-1-ylcarbazole
CID 122666250
7-dibenzothiophen-3-yl-24,24-dimethyl-18-(9-naphthalen-1-ylcarbazol-4-yl)-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene
CID 170652093
N-[2-dibenzothiophen-2-yl-4-[(2Z,4E)-6-methylidene-1-naphthalen-1-yl-1-benzazocin-4-yl]phenyl]naphthalen-1-amine
CID 121343308
2-(5-dibenzothiophen-2-yl-2-dibenzothiophen-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 171402474
2-dibenzothiophen-3-yl-5-methylbenzo[b]carbazole
CID 126631809

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-3-yl-N-(1-methylcyclohexa-2,4-dien-1-yl)-4-(5-methyl-9-naphthalen-1-yl-4b,5-dihydrocarbazol-3-yl)aniline?
The IUPAC name of 2-dibenzothiophen-3-yl-N-(1-methylcyclohexa-2,4-dien-1-yl)-4-(5-methyl-9-naphthalen-1-yl-4b,5-dihydrocarbazol-3-yl)aniline (CID 121343585) is 2-dibenzothiophen-3-yl-N-(1-methylcyclohexa-2,4-dien-1-yl)-4-(5-methyl-9-naphthalen-1-yl-4b,5-dihydrocarbazol-3-yl)aniline.
What is the SMILES notation for 2-dibenzothiophen-3-yl-N-(1-methylcyclohexa-2,4-dien-1-yl)-4-(5-methyl-9-naphthalen-1-yl-4b,5-dihydrocarbazol-3-yl)aniline?
The canonical SMILES for 2-dibenzothiophen-3-yl-N-(1-methylcyclohexa-2,4-dien-1-yl)-4-(5-methyl-9-naphthalen-1-yl-4b,5-dihydrocarbazol-3-yl)aniline is CC1C=CC=C2C1c1cc(-c3ccc(NC4(C)C=CC=CC4)c(-c4ccc5c(c4)sc4ccccc45)c3)ccc1N2c1cccc2ccccc12.
What is the InChIKey of 2-dibenzothiophen-3-yl-N-(1-methylcyclohexa-2,4-dien-1-yl)-4-(5-methyl-9-naphthalen-1-yl-4b,5-dihydrocarbazol-3-yl)aniline?
The InChIKey is ULEMIHRAPOSUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N2S/c1-31-12-10-18-44-47(31)40-29-34(22-25-43(40)50(44)42-17-11-14-32-13-4-5-15-36(32)42)33-21-24-41(49-48(2)26-8-3-9-27-48)39(28-33)35-20-23-38-37-16-6-7-19-45(37)51-46(38)30-35/h3-26,28-31,47,49H,27H2,1-2H3.
What are the key properties of 2-dibenzothiophen-3-yl-N-(1-methylcyclohexa-2,4-dien-1-yl)-4-(5-methyl-9-naphthalen-1-yl-4b,5-dihydrocarbazol-3-yl)aniline?
2-dibenzothiophen-3-yl-N-(1-methylcyclohexa-2,4-dien-1-yl)-4-(5-methyl-9-naphthalen-1-yl-4b,5-dihydrocarbazol-3-yl)aniline has a molecular weight of 674.91 g/mol, XLogP of 13.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-3-yl-N-(1-methylcyclohexa-2,4-dien-1-yl)-4-(5-methyl-9-naphthalen-1-yl-4b,5-dihydrocarbazol-3-yl)aniline is sourced from PubChem (CID 121343585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).