N-cyclohexa-1,3-dien-5-yn-1-yl-N-(4-naphthalen-2-ylphenyl)-11-(4-phenylcyclohexa-1,5-dien-1-yl)benzo[a]carbazol-2-amine

C50H34N2 — CID 174266586

IUPACN-cyclohexa-1,3-dien-5-yn-1-yl-N-(4-naphthalen-2-ylphenyl)-11-(4-phenylcyclohexa-1,5-dien-1-yl)benzo[a]carbazol-2-amine
SMILESc1cccc(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2ccc3ccc4c5ccccc5n(C5=CCC(c6ccccc6)C=C5)c4c3c2)c#1
InChIInChI=1S/C50H34N2/c1-3-11-35(12-4-1)37-21-29-44(30-22-37)52-49-18-10-9-17-46(49)47-32-26-39-25-31-45(34-48(39)50(47)52)51(42-15-5-2-6-16-42)43-27-23-38(24-28-43)41-20-19-36-13-7-8-14-40(36)33-41/h1-5,7-15,17-21,23-34,37H,22H2
InChIKeyNTWLNAOXWGXIDU-UHFFFAOYSA-N
MW662.84 g/mol
LogP13.42
Rot. Bonds6

About N-cyclohexa-1,3-dien-5-yn-1-yl-N-(4-naphthalen-2-ylphenyl)-11-(4-phenylcyclohexa-1,5-dien-1-yl)benzo[a]carbazol-2-amine

N-cyclohexa-1,3-dien-5-yn-1-yl-N-(4-naphthalen-2-ylphenyl)-11-(4-phenylcyclohexa-1,5-dien-1-yl)benzo[a]carbazol-2-amine (PubChem CID 174266586) has the molecular formula C50H34N2 and a molecular weight of 662.84 g/mol. Its IUPAC name is N-cyclohexa-1,3-dien-5-yn-1-yl-N-(4-naphthalen-2-ylphenyl)-11-(4-phenylcyclohexa-1,5-dien-1-yl)benzo[a]carbazol-2-amine.

Molecular Properties

Compound NameN-cyclohexa-1,3-dien-5-yn-1-yl-N-(4-naphthalen-2-ylphenyl)-11-(4-phenylcyclohexa-1,5-dien-1-yl)benzo[a]carbazol-2-amine
PubChem CID174266586
Molecular FormulaC50H34N2
Molecular Weight662.84 g/mol
Exact Mass662.27
IUPAC NameN-cyclohexa-1,3-dien-5-yn-1-yl-N-(4-naphthalen-2-ylphenyl)-11-(4-phenylcyclohexa-1,5-dien-1-yl)benzo[a]carbazol-2-amine
SMILESc1cccc(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2ccc3ccc4c5ccccc5n(C5=CCC(c6ccccc6)C=C5)c4c3c2)c#1
InChIInChI=1S/C50H34N2/c1-3-11-35(12-4-1)37-21-29-44(30-22-37)52-49-18-10-9-17-46(49)47-32-26-39-25-31-45(34-48(39)50(47)52)51(42-15-5-2-6-16-42)43-27-23-38(24-28-43)41-20-19-36-13-7-8-14-40(36)33-41/h1-5,7-15,17-21,23-34,37H,22H2
InChIKeyNTWLNAOXWGXIDU-UHFFFAOYSA-N
XLogP13.42
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.84
LogP ≤ 513.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(4-benzo[a]carbazol-11-ylphenyl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline
CID 129311507
9-(4-phenylcyclohexa-1,5-dien-1-yl)-3-(4-phenylphenyl)carbazole
CID 129022406
N-(4-benzo[a]carbazol-11-ylphenyl)-7-phenyl-N-(4-phenylphenyl)naphthalen-2-amine
CID 167038330
N-(4-naphthalen-2-ylphenyl)-N-phenyl-11-(4-phenylphenyl)benzo[a]carbazol-3-amine
CID 155034335
N-(3-carbazol-9-ylphenyl)-N-[4-(4-phenylcyclohexa-1,5-dien-1-yl)phenyl]naphtho[1,2-b][1]benzofuran-9-amine
CID 167278207
N-[4-(6-benzo[a]carbazol-11-ylnaphthalen-2-yl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 170363167
N-(4-naphthalen-2-ylphenyl)-11-phenyl-N-(4-phenylphenyl)benzo[a]carbazol-1-amine;N-(4-naphthalen-2-ylphenyl)-11-phenyl-N-(4-phenylphenyl)benzo[a]carbazol-2-amine;N-(4-naphthalen-2-ylphenyl)-11-phenyl-N-(4-phenylphenyl)benzo[a]carbazol-3-amine
CID 163713790
N,N,9-triphenyl-6-[4-(4-phenylcyclohexa-1,5-dien-1-yl)phenyl]carbazol-2-amine
CID 130241442
N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]naphthalen-2-amine
CID 168781863
N-(4-naphthalen-2-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]phenanthren-3-amine
CID 168809831
N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 146579381
2-[(2-benzo[a]carbazol-11-ylphenyl)methyl]-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170926582

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,3-dien-5-yn-1-yl-N-(4-naphthalen-2-ylphenyl)-11-(4-phenylcyclohexa-1,5-dien-1-yl)benzo[a]carbazol-2-amine?
The IUPAC name of N-cyclohexa-1,3-dien-5-yn-1-yl-N-(4-naphthalen-2-ylphenyl)-11-(4-phenylcyclohexa-1,5-dien-1-yl)benzo[a]carbazol-2-amine (CID 174266586) is N-cyclohexa-1,3-dien-5-yn-1-yl-N-(4-naphthalen-2-ylphenyl)-11-(4-phenylcyclohexa-1,5-dien-1-yl)benzo[a]carbazol-2-amine.
What is the SMILES notation for N-cyclohexa-1,3-dien-5-yn-1-yl-N-(4-naphthalen-2-ylphenyl)-11-(4-phenylcyclohexa-1,5-dien-1-yl)benzo[a]carbazol-2-amine?
The canonical SMILES for N-cyclohexa-1,3-dien-5-yn-1-yl-N-(4-naphthalen-2-ylphenyl)-11-(4-phenylcyclohexa-1,5-dien-1-yl)benzo[a]carbazol-2-amine is c1cccc(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2ccc3ccc4c5ccccc5n(C5=CCC(c6ccccc6)C=C5)c4c3c2)c#1.
What is the InChIKey of N-cyclohexa-1,3-dien-5-yn-1-yl-N-(4-naphthalen-2-ylphenyl)-11-(4-phenylcyclohexa-1,5-dien-1-yl)benzo[a]carbazol-2-amine?
The InChIKey is NTWLNAOXWGXIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N2/c1-3-11-35(12-4-1)37-21-29-44(30-22-37)52-49-18-10-9-17-46(49)47-32-26-39-25-31-45(34-48(39)50(47)52)51(42-15-5-2-6-16-42)43-27-23-38(24-28-43)41-20-19-36-13-7-8-14-40(36)33-41/h1-5,7-15,17-21,23-34,37H,22H2.
What are the key properties of N-cyclohexa-1,3-dien-5-yn-1-yl-N-(4-naphthalen-2-ylphenyl)-11-(4-phenylcyclohexa-1,5-dien-1-yl)benzo[a]carbazol-2-amine?
N-cyclohexa-1,3-dien-5-yn-1-yl-N-(4-naphthalen-2-ylphenyl)-11-(4-phenylcyclohexa-1,5-dien-1-yl)benzo[a]carbazol-2-amine has a molecular weight of 662.84 g/mol, XLogP of 13.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,3-dien-5-yn-1-yl-N-(4-naphthalen-2-ylphenyl)-11-(4-phenylcyclohexa-1,5-dien-1-yl)benzo[a]carbazol-2-amine is sourced from PubChem (CID 174266586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).