N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N,9-diphenylcarbazol-2-amine

C46H31N3 — CID 129133869

IUPACN-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N,9-diphenylcarbazol-2-amine
SMILESc1ccc(N(c2ccc(N3c4ccccc4-c4cccc5cccc3c45)cc2)c2ccc3c4ccccc4n(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C46H31N3/c1-3-15-33(16-4-1)47(37-29-30-40-38-19-7-9-22-42(38)49(45(40)31-37)34-17-5-2-6-18-34)35-25-27-36(28-26-35)48-43-23-10-8-20-39(43)41-21-11-13-32-14-12-24-44(48)46(32)41/h1-31H
InChIKeyHTWRDHMMPQUQAL-UHFFFAOYSA-N
MW625.78 g/mol
LogP12.86
Rot. Bonds5

About N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N,9-diphenylcarbazol-2-amine

N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N,9-diphenylcarbazol-2-amine (PubChem CID 129133869) has the molecular formula C46H31N3 and a molecular weight of 625.78 g/mol. Its IUPAC name is N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N,9-diphenylcarbazol-2-amine.

Molecular Properties

Compound NameN-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N,9-diphenylcarbazol-2-amine
PubChem CID129133869
Molecular FormulaC46H31N3
Molecular Weight625.78 g/mol
Exact Mass625.25
IUPAC NameN-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N,9-diphenylcarbazol-2-amine
SMILESc1ccc(N(c2ccc(N3c4ccccc4-c4cccc5cccc3c45)cc2)c2ccc3c4ccccc4n(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C46H31N3/c1-3-15-33(16-4-1)47(37-29-30-40-38-19-7-9-22-42(38)49(45(40)31-37)34-17-5-2-6-18-34)35-25-27-36(28-26-35)48-43-23-10-8-20-39(43)41-21-11-13-32-14-12-24-44(48)46(32)41/h1-31H
InChIKeyHTWRDHMMPQUQAL-UHFFFAOYSA-N
XLogP12.86
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.78
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N,9-diphenylcarbazol-2-amine with MolForge

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Related Compounds

N-[9-(4-fluorophenyl)carbazol-3-yl]-8-phenyl-N-(9-phenylcarbazol-3-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-amine
CID 129092254
9-phenyl-N-[4-(8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]-N-(9-phenylcarbazol-3-yl)carbazol-3-amine
CID 129092407
N,N-diphenyl-4-[16-(9-phenylcarbazol-2-yl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-12-yl]aniline
CID 129133998
N-(4-naphthalen-2-ylphenyl)-8-phenyl-N-[4-(7-phenylbenzo[g]carbazol-9-yl)phenyl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-amine
CID 118532804
N-naphthalen-1-yl-9-phenyl-N-[4-(8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]carbazol-3-amine
CID 129092334
N-(4-carbazol-9-ylphenyl)-9-phenyl-N-[3-(9-phenylcarbazol-4-yl)phenyl]carbazol-2-amine
CID 170286553
N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N,9-diphenylcarbazol-2-amine
CID 167413075
N-(4-carbazol-9-ylphenyl)-4-(8-naphthalen-1-ylnaphthalen-1-yl)-N-phenylaniline
CID 170380175
1-N-chrysen-2-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine
CID 170410465
N-[9-(4-fluorophenyl)carbazol-3-yl]-8-phenyl-N-(4-phenylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-amine
CID 129092330
5-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)-N,9-diphenylcarbazol-2-amine
CID 169010481
N-(3-naphthalen-1-ylnaphthalen-2-yl)-N,9-diphenylcarbazol-2-amine
CID 176588168

Frequently Asked Questions

What is the IUPAC name of N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N,9-diphenylcarbazol-2-amine?
The IUPAC name of N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N,9-diphenylcarbazol-2-amine (CID 129133869) is N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N,9-diphenylcarbazol-2-amine.
What is the SMILES notation for N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N,9-diphenylcarbazol-2-amine?
The canonical SMILES for N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N,9-diphenylcarbazol-2-amine is c1ccc(N(c2ccc(N3c4ccccc4-c4cccc5cccc3c45)cc2)c2ccc3c4ccccc4n(-c4ccccc4)c3c2)cc1.
What is the InChIKey of N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N,9-diphenylcarbazol-2-amine?
The InChIKey is HTWRDHMMPQUQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3/c1-3-15-33(16-4-1)47(37-29-30-40-38-19-7-9-22-42(38)49(45(40)31-37)34-17-5-2-6-18-34)35-25-27-36(28-26-35)48-43-23-10-8-20-39(43)41-21-11-13-32-14-12-24-44(48)46(32)41/h1-31H.
What are the key properties of N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N,9-diphenylcarbazol-2-amine?
N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N,9-diphenylcarbazol-2-amine has a molecular weight of 625.78 g/mol, XLogP of 12.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N,9-diphenylcarbazol-2-amine is sourced from PubChem (CID 129133869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).