N-(4-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,8,10,12,14,16,18-nonaenyl)-N-phenyl-9-(6-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydrocarbazol-2-amine

C50H38N2 — CID 167281843

IUPACN-(4-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,8,10,12,14,16,18-nonaenyl)-N-phenyl-9-(6-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydrocarbazol-2-amine
SMILESC1=CC(N(C2=CCC3C(=C2)c2c4ccccc4cc4cccc3c24)c2ccccc2)Cc2c1c1ccccc1n2C1=CCCC=C1c1ccccc1
InChIInChI=1S/C50H38N2/c1-3-14-33(15-4-1)39-20-9-11-24-46(39)52-47-25-12-10-22-42(47)43-29-27-38(32-48(43)52)51(36-18-5-2-6-19-36)37-26-28-41-44-23-13-17-35-30-34-16-7-8-21-40(34)50(49(35)44)45(41)31-37/h1-8,10,12-27,29-31,38,41H,9,11,28,32H2
InChIKeyGKLWNCOQBRQMDR-UHFFFAOYSA-N
MW666.87 g/mol
LogP12.58
Rot. Bonds5

About N-(4-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,8,10,12,14,16,18-nonaenyl)-N-phenyl-9-(6-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydrocarbazol-2-amine

N-(4-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,8,10,12,14,16,18-nonaenyl)-N-phenyl-9-(6-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydrocarbazol-2-amine (PubChem CID 167281843) has the molecular formula C50H38N2 and a molecular weight of 666.87 g/mol. Its IUPAC name is N-(4-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,8,10,12,14,16,18-nonaenyl)-N-phenyl-9-(6-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydrocarbazol-2-amine.

Molecular Properties

Compound NameN-(4-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,8,10,12,14,16,18-nonaenyl)-N-phenyl-9-(6-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydrocarbazol-2-amine
PubChem CID167281843
Molecular FormulaC50H38N2
Molecular Weight666.87 g/mol
Exact Mass666.30
IUPAC NameN-(4-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,8,10,12,14,16,18-nonaenyl)-N-phenyl-9-(6-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydrocarbazol-2-amine
SMILESC1=CC(N(C2=CCC3C(=C2)c2c4ccccc4cc4cccc3c24)c2ccccc2)Cc2c1c1ccccc1n2C1=CCCC=C1c1ccccc1
InChIInChI=1S/C50H38N2/c1-3-14-33(15-4-1)39-20-9-11-24-46(39)52-47-25-12-10-22-42(47)43-29-27-38(32-48(43)52)51(36-18-5-2-6-19-36)37-26-28-41-44-23-13-17-35-30-34-16-7-8-21-40(34)50(49(35)44)45(41)31-37/h1-8,10,12-27,29-31,38,41H,9,11,28,32H2
InChIKeyGKLWNCOQBRQMDR-UHFFFAOYSA-N
XLogP12.58
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.87
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze N-(4-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,8,10,12,14,16,18-nonaenyl)-N-phenyl-9-(6-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydrocarbazol-2-amine with MolForge

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Related Compounds

N-naphthalen-2-yl-N-(6-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)-9-phenyl-1,2-dihydrocarbazol-2-amine
CID 167281738
N-(6-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,8,10,12,14,16,18-nonaenyl)-9-phenyl-N-(3-phenylcyclohexa-2,4-dien-1-yl)carbazol-2-amine
CID 167281741
N-(4-naphthalen-2-ylcyclohexa-2,4-dien-1-yl)-N,11-diphenylbenzo[a]carbazol-3-amine
CID 167157236
N-[4-[4-(N-naphthalen-1-ylanilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N-phenylnaphthalen-1-amine
CID 123939537
N-[4-(4-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline
CID 138569576
N-[4-[3-(1,2-dihydrocarbazol-9-yl)-5-phenanthren-2-ylphenyl]phenyl]-N,4-diphenylaniline
CID 170273179
N-[4-[6-(4-benzo[a]carbazol-11-ylphenyl)cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-N-(4-phenylphenyl)aniline
CID 139339392
2-carbazol-9-yl-N-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-N-phenyldibenzothiophen-4-amine
CID 156521111
9,9-diphenyl-N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]-4,4a-dihydrofluoren-2-amine
CID 170304185
N-[4-(7-methyl-7,8,9,10-tetrahydrophenanthren-2-yl)cyclohexa-2,4-dien-1-yl]-N-[3-(9-naphthalen-2-ylcarbazol-4-yl)cyclohexa-1,5-dien-1-yl]-4-phenylaniline
CID 167195135
9,9-dimethyl-N-phenyl-N-[4-[9-(4-phenylphenyl)-1,2-dihydrocarbazol-3-yl]phenyl]-4,4a-dihydrofluoren-2-amine
CID 144896705
N-cyclohexa-2,4-dien-1-yl-N-(4-naphthalen-2-ylcyclohexa-1,3-dien-1-yl)-3-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,17,19,21,23-decaen-16-yl)aniline
CID 138467786

Frequently Asked Questions

What is the IUPAC name of N-(4-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,8,10,12,14,16,18-nonaenyl)-N-phenyl-9-(6-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydrocarbazol-2-amine?
The IUPAC name of N-(4-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,8,10,12,14,16,18-nonaenyl)-N-phenyl-9-(6-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydrocarbazol-2-amine (CID 167281843) is N-(4-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,8,10,12,14,16,18-nonaenyl)-N-phenyl-9-(6-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydrocarbazol-2-amine.
What is the SMILES notation for N-(4-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,8,10,12,14,16,18-nonaenyl)-N-phenyl-9-(6-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydrocarbazol-2-amine?
The canonical SMILES for N-(4-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,8,10,12,14,16,18-nonaenyl)-N-phenyl-9-(6-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydrocarbazol-2-amine is C1=CC(N(C2=CCC3C(=C2)c2c4ccccc4cc4cccc3c24)c2ccccc2)Cc2c1c1ccccc1n2C1=CCCC=C1c1ccccc1.
What is the InChIKey of N-(4-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,8,10,12,14,16,18-nonaenyl)-N-phenyl-9-(6-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydrocarbazol-2-amine?
The InChIKey is GKLWNCOQBRQMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N2/c1-3-14-33(15-4-1)39-20-9-11-24-46(39)52-47-25-12-10-22-42(47)43-29-27-38(32-48(43)52)51(36-18-5-2-6-19-36)37-26-28-41-44-23-13-17-35-30-34-16-7-8-21-40(34)50(49(35)44)45(41)31-37/h1-8,10,12-27,29-31,38,41H,9,11,28,32H2.
What are the key properties of N-(4-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,8,10,12,14,16,18-nonaenyl)-N-phenyl-9-(6-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydrocarbazol-2-amine?
N-(4-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,8,10,12,14,16,18-nonaenyl)-N-phenyl-9-(6-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydrocarbazol-2-amine has a molecular weight of 666.87 g/mol, XLogP of 12.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,8,10,12,14,16,18-nonaenyl)-N-phenyl-9-(6-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydrocarbazol-2-amine is sourced from PubChem (CID 167281843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).