5-cyclohexa-1,3-dien-1-yl-11-methyl-2-N,2-N,9-N,9-N-tetraphenyl-11H-indeno[1,2-b]carbazole-2,9-diamine

C50H39N3 — CID 70866431

IUPAC5-cyclohexa-1,3-dien-1-yl-11-methyl-2-N,2-N,9-N,9-N-tetraphenyl-11H-indeno[1,2-b]carbazole-2,9-diamine
SMILESCC1c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2cc3c(cc21)c1cc(N(c2ccccc2)c2ccccc2)ccc1n3C1=CC=CCC1
InChIInChI=1S/C50H39N3/c1-35-44-31-41(51(36-17-7-2-8-18-36)37-19-9-3-10-20-37)27-29-43(44)46-34-50-48(33-45(35)46)47-32-42(28-30-49(47)53(50)40-25-15-6-16-26-40)52(38-21-11-4-12-22-38)39-23-13-5-14-24-39/h2-15,17-25,27-35H,16,26H2,1H3
InChIKeyWANKDWZBYLOWFB-UHFFFAOYSA-N
MW681.88 g/mol
LogP14.06
Rot. Bonds7

About 5-cyclohexa-1,3-dien-1-yl-11-methyl-2-N,2-N,9-N,9-N-tetraphenyl-11H-indeno[1,2-b]carbazole-2,9-diamine

5-cyclohexa-1,3-dien-1-yl-11-methyl-2-N,2-N,9-N,9-N-tetraphenyl-11H-indeno[1,2-b]carbazole-2,9-diamine (PubChem CID 70866431) has the molecular formula C50H39N3 and a molecular weight of 681.88 g/mol. Its IUPAC name is 5-cyclohexa-1,3-dien-1-yl-11-methyl-2-N,2-N,9-N,9-N-tetraphenyl-11H-indeno[1,2-b]carbazole-2,9-diamine.

Molecular Properties

Compound Name5-cyclohexa-1,3-dien-1-yl-11-methyl-2-N,2-N,9-N,9-N-tetraphenyl-11H-indeno[1,2-b]carbazole-2,9-diamine
PubChem CID70866431
Molecular FormulaC50H39N3
Molecular Weight681.88 g/mol
Exact Mass681.31
IUPAC Name5-cyclohexa-1,3-dien-1-yl-11-methyl-2-N,2-N,9-N,9-N-tetraphenyl-11H-indeno[1,2-b]carbazole-2,9-diamine
SMILESCC1c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2cc3c(cc21)c1cc(N(c2ccccc2)c2ccccc2)ccc1n3C1=CC=CCC1
InChIInChI=1S/C50H39N3/c1-35-44-31-41(51(36-17-7-2-8-18-36)37-19-9-3-10-20-37)27-29-43(44)46-34-50-48(33-45(35)46)47-32-42(28-30-49(47)53(50)40-25-15-6-16-26-40)52(38-21-11-4-12-22-38)39-23-13-5-14-24-39/h2-15,17-25,27-35H,16,26H2,1H3
InChIKeyWANKDWZBYLOWFB-UHFFFAOYSA-N
XLogP14.06
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.88
LogP ≤ 514.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-cyclohexa-1,3-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 70821591
9-cyclohexa-1,3-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 67892046
9-cyclohexa-1,3-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]carbazol-3-amine
CID 89163979
N-[4-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)phenyl]-N-spiro[fluorene-9,9'-xanthene]-2-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 146658906
N-[4-(9-cyclohexa-1,3-dien-1-yl-9-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)phenyl]-N-phenyl-9,9'-spirobi[fluorene]-2-amine
CID 145321954
(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)boronic acid
CID 153238097
9-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 134442711
4-cyclohexa-1,3-dien-1-yl-N-(4-phenylphenyl)-N-[4-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]phenyl]aniline
CID 154935369
3-[9-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 142364492
9-cyclohexa-1,3-dien-1-yl-N-[4-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-N-phenylcarbazol-2-amine
CID 146413776
N-[3-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9-phenylcarbazol-4-amine
CID 170286545
6-[(5E)-5-[(Z)-but-2-enylidene]-6-[6-(N-phenylanilino)naphthalen-2-yl]benzo[a]phenanthridin-8-yl]-N,9-di(cyclohexa-1,3-dien-1-yl)-N-phenylcarbazol-3-amine;ethane
CID 144990302

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-1,3-dien-1-yl-11-methyl-2-N,2-N,9-N,9-N-tetraphenyl-11H-indeno[1,2-b]carbazole-2,9-diamine?
The IUPAC name of 5-cyclohexa-1,3-dien-1-yl-11-methyl-2-N,2-N,9-N,9-N-tetraphenyl-11H-indeno[1,2-b]carbazole-2,9-diamine (CID 70866431) is 5-cyclohexa-1,3-dien-1-yl-11-methyl-2-N,2-N,9-N,9-N-tetraphenyl-11H-indeno[1,2-b]carbazole-2,9-diamine.
What is the SMILES notation for 5-cyclohexa-1,3-dien-1-yl-11-methyl-2-N,2-N,9-N,9-N-tetraphenyl-11H-indeno[1,2-b]carbazole-2,9-diamine?
The canonical SMILES for 5-cyclohexa-1,3-dien-1-yl-11-methyl-2-N,2-N,9-N,9-N-tetraphenyl-11H-indeno[1,2-b]carbazole-2,9-diamine is CC1c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2cc3c(cc21)c1cc(N(c2ccccc2)c2ccccc2)ccc1n3C1=CC=CCC1.
What is the InChIKey of 5-cyclohexa-1,3-dien-1-yl-11-methyl-2-N,2-N,9-N,9-N-tetraphenyl-11H-indeno[1,2-b]carbazole-2,9-diamine?
The InChIKey is WANKDWZBYLOWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H39N3/c1-35-44-31-41(51(36-17-7-2-8-18-36)37-19-9-3-10-20-37)27-29-43(44)46-34-50-48(33-45(35)46)47-32-42(28-30-49(47)53(50)40-25-15-6-16-26-40)52(38-21-11-4-12-22-38)39-23-13-5-14-24-39/h2-15,17-25,27-35H,16,26H2,1H3.
What are the key properties of 5-cyclohexa-1,3-dien-1-yl-11-methyl-2-N,2-N,9-N,9-N-tetraphenyl-11H-indeno[1,2-b]carbazole-2,9-diamine?
5-cyclohexa-1,3-dien-1-yl-11-methyl-2-N,2-N,9-N,9-N-tetraphenyl-11H-indeno[1,2-b]carbazole-2,9-diamine has a molecular weight of 681.88 g/mol, XLogP of 14.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-1,3-dien-1-yl-11-methyl-2-N,2-N,9-N,9-N-tetraphenyl-11H-indeno[1,2-b]carbazole-2,9-diamine is sourced from PubChem (CID 70866431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).