N-[4-(1,7,8,8a-tetrahydronaphthalen-2-yl)phenyl]-N-[3-(2,7,9-triphenylcarbazol-4-yl)phenyl]phenanthren-2-amine

C66H48N2 — CID 167195991

IUPACN-[4-(1,7,8,8a-tetrahydronaphthalen-2-yl)phenyl]-N-[3-(2,7,9-triphenylcarbazol-4-yl)phenyl]phenanthren-2-amine
SMILESC1=CC2=CC=C(c3ccc(N(c4cccc(-c5cc(-c6ccccc6)cc6c5c5ccc(-c7ccccc7)cc5n6-c5ccccc5)c4)c4ccc5c(ccc6ccccc65)c4)cc3)CC2CC1
InChIInChI=1S/C66H48N2/c1-4-15-45(16-5-1)52-33-37-62-64(43-52)68(56-23-8-3-9-24-56)65-44-55(46-17-6-2-7-18-46)42-63(66(62)65)53-22-14-25-58(40-53)67(59-36-38-61-54(41-59)30-28-49-20-12-13-26-60(49)61)57-34-31-48(32-35-57)51-29-27-47-19-10-11-21-50(47)39-51/h1-10,12-20,22-38,40-44,50H,11,21,39H2
InChIKeyJAGUFMKYUYLVAU-UHFFFAOYSA-N
MW869.12 g/mol
LogP18.24
Rot. Bonds8

About N-[4-(1,7,8,8a-tetrahydronaphthalen-2-yl)phenyl]-N-[3-(2,7,9-triphenylcarbazol-4-yl)phenyl]phenanthren-2-amine

N-[4-(1,7,8,8a-tetrahydronaphthalen-2-yl)phenyl]-N-[3-(2,7,9-triphenylcarbazol-4-yl)phenyl]phenanthren-2-amine (PubChem CID 167195991) has the molecular formula C66H48N2 and a molecular weight of 869.12 g/mol. Its IUPAC name is N-[4-(1,7,8,8a-tetrahydronaphthalen-2-yl)phenyl]-N-[3-(2,7,9-triphenylcarbazol-4-yl)phenyl]phenanthren-2-amine.

Molecular Properties

Compound NameN-[4-(1,7,8,8a-tetrahydronaphthalen-2-yl)phenyl]-N-[3-(2,7,9-triphenylcarbazol-4-yl)phenyl]phenanthren-2-amine
PubChem CID167195991
Molecular FormulaC66H48N2
Molecular Weight869.12 g/mol
Exact Mass868.38
IUPAC NameN-[4-(1,7,8,8a-tetrahydronaphthalen-2-yl)phenyl]-N-[3-(2,7,9-triphenylcarbazol-4-yl)phenyl]phenanthren-2-amine
SMILESC1=CC2=CC=C(c3ccc(N(c4cccc(-c5cc(-c6ccccc6)cc6c5c5ccc(-c7ccccc7)cc5n6-c5ccccc5)c4)c4ccc5c(ccc6ccccc65)c4)cc3)CC2CC1
InChIInChI=1S/C66H48N2/c1-4-15-45(16-5-1)52-33-37-62-64(43-52)68(56-23-8-3-9-24-56)65-44-55(46-17-6-2-7-18-46)42-63(66(62)65)53-22-14-25-58(40-53)67(59-36-38-61-54(41-59)30-28-49-20-12-13-26-60(49)61)57-34-31-48(32-35-57)51-29-27-47-19-10-11-21-50(47)39-51/h1-10,12-20,22-38,40-44,50H,11,21,39H2
InChIKeyJAGUFMKYUYLVAU-UHFFFAOYSA-N
XLogP18.24
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.12
LogP ≤ 518.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-(4-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-3-(2,7,9-triphenylcarbazol-4-yl)aniline
CID 166659667
3-(2,9-diphenylcarbazol-4-yl)-N,N-bis(4-naphthalen-1-ylphenyl)aniline
CID 166660501
N-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)phenanthren-2-amine
CID 166660445
N-(4-phenanthren-2-ylphenyl)-N-[3-(9-phenylcarbazol-4-yl)phenyl]naphthalen-2-amine
CID 166659919
N-[4-(5-cyclohexa-1,3-dien-1-yl-7,9-diphenylcarbazol-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 145159851
N-(4-phenanthren-2-ylphenyl)-N-[3-(5-phenylbenzo[b]carbazol-1-yl)phenyl]phenanthren-2-amine
CID 166660133
N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(11-phenyl-1,2-dihydrobenzo[a]carbazol-6-yl)aniline
CID 166660188
3-(7,9-diphenylcarbazol-4-yl)-N-(4-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline
CID 166659601
9-phenyl-N-(9-phenylcarbazol-2-yl)-N-[4-[9-phenyl-7-[2-phenyl-9-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]carbazol-4-yl]carbazol-2-yl]phenyl]carbazol-2-amine
CID 167219897
N-phenanthren-2-yl-9-phenyl-N-[3-[3-(9-phenylcarbazol-4-yl)phenyl]phenyl]carbazol-2-amine
CID 177077814
N-[3-(11-phenylbenzo[a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine
CID 167195599
3-(5,9-diphenylcarbazol-4-yl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 166660170

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,7,8,8a-tetrahydronaphthalen-2-yl)phenyl]-N-[3-(2,7,9-triphenylcarbazol-4-yl)phenyl]phenanthren-2-amine?
The IUPAC name of N-[4-(1,7,8,8a-tetrahydronaphthalen-2-yl)phenyl]-N-[3-(2,7,9-triphenylcarbazol-4-yl)phenyl]phenanthren-2-amine (CID 167195991) is N-[4-(1,7,8,8a-tetrahydronaphthalen-2-yl)phenyl]-N-[3-(2,7,9-triphenylcarbazol-4-yl)phenyl]phenanthren-2-amine.
What is the SMILES notation for N-[4-(1,7,8,8a-tetrahydronaphthalen-2-yl)phenyl]-N-[3-(2,7,9-triphenylcarbazol-4-yl)phenyl]phenanthren-2-amine?
The canonical SMILES for N-[4-(1,7,8,8a-tetrahydronaphthalen-2-yl)phenyl]-N-[3-(2,7,9-triphenylcarbazol-4-yl)phenyl]phenanthren-2-amine is C1=CC2=CC=C(c3ccc(N(c4cccc(-c5cc(-c6ccccc6)cc6c5c5ccc(-c7ccccc7)cc5n6-c5ccccc5)c4)c4ccc5c(ccc6ccccc65)c4)cc3)CC2CC1.
What is the InChIKey of N-[4-(1,7,8,8a-tetrahydronaphthalen-2-yl)phenyl]-N-[3-(2,7,9-triphenylcarbazol-4-yl)phenyl]phenanthren-2-amine?
The InChIKey is JAGUFMKYUYLVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48N2/c1-4-15-45(16-5-1)52-33-37-62-64(43-52)68(56-23-8-3-9-24-56)65-44-55(46-17-6-2-7-18-46)42-63(66(62)65)53-22-14-25-58(40-53)67(59-36-38-61-54(41-59)30-28-49-20-12-13-26-60(49)61)57-34-31-48(32-35-57)51-29-27-47-19-10-11-21-50(47)39-51/h1-10,12-20,22-38,40-44,50H,11,21,39H2.
What are the key properties of N-[4-(1,7,8,8a-tetrahydronaphthalen-2-yl)phenyl]-N-[3-(2,7,9-triphenylcarbazol-4-yl)phenyl]phenanthren-2-amine?
N-[4-(1,7,8,8a-tetrahydronaphthalen-2-yl)phenyl]-N-[3-(2,7,9-triphenylcarbazol-4-yl)phenyl]phenanthren-2-amine has a molecular weight of 869.12 g/mol, XLogP of 18.24, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,7,8,8a-tetrahydronaphthalen-2-yl)phenyl]-N-[3-(2,7,9-triphenylcarbazol-4-yl)phenyl]phenanthren-2-amine is sourced from PubChem (CID 167195991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).