N-(2-methylphenyl)-16-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N-(3-phenylphenyl)pentacyclo[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

C51H34N2 — CID 166031844

IUPACN-(2-methylphenyl)-16-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N-(3-phenylphenyl)pentacyclo[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
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2cc3c(cc2c1)-c1cc2ccc(N(c4cccc(-c5ccccc5)c4)c4ccccc4C)cc2cc1-3
InChIInChI=1S/C51H34N2/c1-33-12-5-8-19-49(33)52(40-16-11-15-35(26-40)34-13-3-2-4-14-34)41-24-22-36-29-45-47(31-38(36)27-41)46-30-37-23-25-42(28-39(37)32-48(45)46)53-50-20-9-6-17-43(50)44-18-7-10-21-51(44)53/h2-32H,1H3/i6D,7D,9D,10D,17D,18D,20D,21D
InChIKeyPESLSWGDCCMZAT-YMJRCRFRSA-N
MW682.90 g/mol
LogP14.18
Rot. Bonds5

About N-(2-methylphenyl)-16-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N-(3-phenylphenyl)pentacyclo[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

N-(2-methylphenyl)-16-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N-(3-phenylphenyl)pentacyclo[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 (PubChem CID 166031844) has the molecular formula C51H34N2 and a molecular weight of 682.90 g/mol. Its IUPAC name is N-(2-methylphenyl)-16-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N-(3-phenylphenyl)pentacyclo[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.

Molecular Properties

Compound NameN-(2-methylphenyl)-16-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N-(3-phenylphenyl)pentacyclo[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
PubChem CID166031844
Molecular FormulaC51H34N2
Molecular Weight682.90 g/mol
Exact Mass682.32
IUPAC NameN-(2-methylphenyl)-16-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N-(3-phenylphenyl)pentacyclo[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
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2cc3c(cc2c1)-c1cc2ccc(N(c4cccc(-c5ccccc5)c4)c4ccccc4C)cc2cc1-3
InChIInChI=1S/C51H34N2/c1-33-12-5-8-19-49(33)52(40-16-11-15-35(26-40)34-13-3-2-4-14-34)41-24-22-36-29-45-47(31-38(36)27-41)46-30-37-23-25-42(28-39(37)32-48(45)46)53-50-20-9-6-17-43(50)44-18-7-10-21-51(44)53/h2-32H,1H3/i6D,7D,9D,10D,17D,18D,20D,21D
InChIKeyPESLSWGDCCMZAT-YMJRCRFRSA-N
XLogP14.18
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.90
LogP ≤ 514.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-(2-methylphenyl)-16-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N-(3-phenylphenyl)pentacyclo[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 with MolForge

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Related Compounds

N-(5-tert-butyl-2-methylphenyl)-N-(2-methylphenyl)-16-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)pentacyclo[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 166032958
17-(3,6-ditert-butylcarbazol-9-yl)-N-(2-methylphenyl)-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 166032158
6-N,16-N-bis(2-methylphenyl)-6-N,16-N-bis(4-phenylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine
CID 166031866
17-carbazol-9-yl-N-(3,5-dimethylphenyl)-N-(2-methylphenyl)pentacyclo[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 166033213
16-carbazol-9-yl-N-(2,5-dimethylphenyl)-N-(2-methylphenyl)pentacyclo[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 166032432
N-(2-methylphenyl)-N-(2-methyl-4-phenylphenyl)-16-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 166033530
6-N,17-N-bis(2-methyl-5-phenylphenyl)-6-N,17-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,17-diamine
CID 166032778
N-(3-tert-butylphenyl)-16-carbazol-9-yl-N-(2,5-diphenylphenyl)pentacyclo[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 166033229
16-N-(2-methyl-5-phenylphenyl)-6-N,6-N,16-N-triphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine
CID 166033581
2,3,5,6-tetradeuterio-4-(9-naphthalen-2-ylcarbazol-3-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 165383888
N-(16-carbazol-9-yl-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl)-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 166031741
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

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-16-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N-(3-phenylphenyl)pentacyclo[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?
The IUPAC name of N-(2-methylphenyl)-16-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N-(3-phenylphenyl)pentacyclo[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 166031844) is N-(2-methylphenyl)-16-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N-(3-phenylphenyl)pentacyclo[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.
What is the SMILES notation for N-(2-methylphenyl)-16-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N-(3-phenylphenyl)pentacyclo[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?
The canonical SMILES for N-(2-methylphenyl)-16-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N-(3-phenylphenyl)pentacyclo[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 is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2cc3c(cc2c1)-c1cc2ccc(N(c4cccc(-c5ccccc5)c4)c4ccccc4C)cc2cc1-3.
What is the InChIKey of N-(2-methylphenyl)-16-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N-(3-phenylphenyl)pentacyclo[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?
The InChIKey is PESLSWGDCCMZAT-YMJRCRFRSA-N. The full InChI is InChI=1S/C51H34N2/c1-33-12-5-8-19-49(33)52(40-16-11-15-35(26-40)34-13-3-2-4-14-34)41-24-22-36-29-45-47(31-38(36)27-41)46-30-37-23-25-42(28-39(37)32-48(45)46)53-50-20-9-6-17-43(50)44-18-7-10-21-51(44)53/h2-32H,1H3/i6D,7D,9D,10D,17D,18D,20D,21D.
What are the key properties of N-(2-methylphenyl)-16-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N-(3-phenylphenyl)pentacyclo[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?
N-(2-methylphenyl)-16-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N-(3-phenylphenyl)pentacyclo[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 has a molecular weight of 682.90 g/mol, XLogP of 14.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-16-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N-(3-phenylphenyl)pentacyclo[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 is sourced from PubChem (CID 166031844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).