N-[(14S)-14-methyl-3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,9,11,15,17-heptaenyl]-9-naphthalen-2-yl-N-phenylcarbazol-3-amine

C49H38N2 — CID 167281752

IUPACN-[(14S)-14-methyl-3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,9,11,15,17-heptaenyl]-9-naphthalen-2-yl-N-phenylcarbazol-3-amine
SMILESC[C@]12C=CC=CC1C1c3c(cccc3N(c3ccccc3)c3ccc4c(c3)c3ccccc3n4-c3ccc4ccccc4c3)C3C=CC=C(C2)C31
InChIInChI=1S/C49H38N2/c1-49-28-10-9-21-42(49)48-46-34(31-49)15-11-19-39(46)40-20-12-23-45(47(40)48)50(35-16-3-2-4-17-35)37-26-27-44-41(30-37)38-18-7-8-22-43(38)51(44)36-25-24-32-13-5-6-14-33(32)29-36/h2-30,39,42,46,48H,31H2,1H3/t39?,42?,46?,48?,49-/m1/s1
InChIKeyWQCNFPVNDZDXOK-UQYRNBQASA-N
MW654.86 g/mol
LogP12.85
Rot. Bonds4

About N-[(14S)-14-methyl-3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,9,11,15,17-heptaenyl]-9-naphthalen-2-yl-N-phenylcarbazol-3-amine

N-[(14S)-14-methyl-3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,9,11,15,17-heptaenyl]-9-naphthalen-2-yl-N-phenylcarbazol-3-amine (PubChem CID 167281752) has the molecular formula C49H38N2 and a molecular weight of 654.86 g/mol. Its IUPAC name is N-[(14S)-14-methyl-3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,9,11,15,17-heptaenyl]-9-naphthalen-2-yl-N-phenylcarbazol-3-amine.

Molecular Properties

Compound NameN-[(14S)-14-methyl-3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,9,11,15,17-heptaenyl]-9-naphthalen-2-yl-N-phenylcarbazol-3-amine
PubChem CID167281752
Molecular FormulaC49H38N2
Molecular Weight654.86 g/mol
Exact Mass654.30
IUPAC NameN-[(14S)-14-methyl-3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,9,11,15,17-heptaenyl]-9-naphthalen-2-yl-N-phenylcarbazol-3-amine
SMILESC[C@]12C=CC=CC1C1c3c(cccc3N(c3ccccc3)c3ccc4c(c3)c3ccccc3n4-c3ccc4ccccc4c3)C3C=CC=C(C2)C31
InChIInChI=1S/C49H38N2/c1-49-28-10-9-21-42(49)48-46-34(31-49)15-11-19-39(46)40-20-12-23-45(47(40)48)50(35-16-3-2-4-17-35)37-26-27-44-41(30-37)38-18-7-8-22-43(38)51(44)36-25-24-32-13-5-6-14-33(32)29-36/h2-30,39,42,46,48H,31H2,1H3/t39?,42?,46?,48?,49-/m1/s1
InChIKeyWQCNFPVNDZDXOK-UQYRNBQASA-N
XLogP12.85
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.86
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-[(14S)-14-methyl-3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,9,11,15,17-heptaenyl]-9-naphthalen-2-yl-N-phenylcarbazol-3-amine with MolForge

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Related Compounds

17-carbazol-9-yl-N-(9,9-dimethylfluoren-4-yl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166033638
N-[4-[3,5-bis(9-naphthalen-2-ylcarbazol-3-yl)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 121311226
9,9-dimethyl-N-[4-(9-naphthalen-2-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-4-amine
CID 166956437
3,6-bis(4-carbazol-9-ylphenyl)-9-naphthalen-2-ylcarbazole;N-[4-[6-[4-(N-naphthalen-1-ylanilino)phenyl]-9-phenylcarbazol-3-yl]phenyl]-N-phenylnaphthalen-1-amine;4-[9-naphthalen-2-yl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]-N,N-diphenylaniline;N-[4-[9-naphthalen-2-yl-6-[4-(N-(4-phenylphenyl)anilino)phenyl]carbazol-3-yl]phenyl]-N,4-diphenylaniline
CID 158432139
4-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N-(3-phenylphenyl)-4-N-[9-(3-phenylphenyl)carbazol-3-yl]benzene-1,4-diamine
CID 177116835
N-(9,10-diphenylphenanthren-2-yl)-9-naphthalen-2-yl-N-phenylcarbazol-4-amine
CID 169063768
7-carbazol-9-yl-9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-[3-(5-phenylcyclohexa-1,3-dien-1-yl)phenyl]fluoren-2-amine
CID 90085892
N,9-diphenyl-N-[4-[4-(N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine;N-[3-methyl-4-[2-methyl-4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;N-naphthalen-1-yl-N-[4-[4-[naphthalen-1-yl-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)amino]phenyl]phenyl]-9-phenylcarbazol-3-amine;N-[4-[4-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline
CID 165019490
4-N-chrysen-1-yl-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine
CID 170410319
N-(2-tert-butylphenyl)-16-carbazol-9-yl-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166033573
N-(3-carbazol-9-ylphenyl)-5-naphthalen-2-yl-2-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167235229
9-naphthalen-2-yl-2-N,4-N,4-N-triphenyl-2-N-(9-phenylcarbazol-3-yl)carbazole-2,4-diamine
CID 154965674

Frequently Asked Questions

What is the IUPAC name of N-[(14S)-14-methyl-3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,9,11,15,17-heptaenyl]-9-naphthalen-2-yl-N-phenylcarbazol-3-amine?
The IUPAC name of N-[(14S)-14-methyl-3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,9,11,15,17-heptaenyl]-9-naphthalen-2-yl-N-phenylcarbazol-3-amine (CID 167281752) is N-[(14S)-14-methyl-3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,9,11,15,17-heptaenyl]-9-naphthalen-2-yl-N-phenylcarbazol-3-amine.
What is the SMILES notation for N-[(14S)-14-methyl-3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,9,11,15,17-heptaenyl]-9-naphthalen-2-yl-N-phenylcarbazol-3-amine?
The canonical SMILES for N-[(14S)-14-methyl-3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,9,11,15,17-heptaenyl]-9-naphthalen-2-yl-N-phenylcarbazol-3-amine is C[C@]12C=CC=CC1C1c3c(cccc3N(c3ccccc3)c3ccc4c(c3)c3ccccc3n4-c3ccc4ccccc4c3)C3C=CC=C(C2)C31.
What is the InChIKey of N-[(14S)-14-methyl-3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,9,11,15,17-heptaenyl]-9-naphthalen-2-yl-N-phenylcarbazol-3-amine?
The InChIKey is WQCNFPVNDZDXOK-UQYRNBQASA-N. The full InChI is InChI=1S/C49H38N2/c1-49-28-10-9-21-42(49)48-46-34(31-49)15-11-19-39(46)40-20-12-23-45(47(40)48)50(35-16-3-2-4-17-35)37-26-27-44-41(30-37)38-18-7-8-22-43(38)51(44)36-25-24-32-13-5-6-14-33(32)29-36/h2-30,39,42,46,48H,31H2,1H3/t39?,42?,46?,48?,49-/m1/s1.
What are the key properties of N-[(14S)-14-methyl-3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,9,11,15,17-heptaenyl]-9-naphthalen-2-yl-N-phenylcarbazol-3-amine?
N-[(14S)-14-methyl-3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,9,11,15,17-heptaenyl]-9-naphthalen-2-yl-N-phenylcarbazol-3-amine has a molecular weight of 654.86 g/mol, XLogP of 12.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(14S)-14-methyl-3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,9,11,15,17-heptaenyl]-9-naphthalen-2-yl-N-phenylcarbazol-3-amine is sourced from PubChem (CID 167281752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).