N-(4-benzo[c]phenanthren-5-ylcyclohexa-2,4-dien-1-yl)-N-cyclohexa-1,3-dien-1-yl-4-naphthalen-2-ylaniline

C46H35N — CID 170226556

IUPACN-(4-benzo[c]phenanthren-5-ylcyclohexa-2,4-dien-1-yl)-N-cyclohexa-1,3-dien-1-yl-4-naphthalen-2-ylaniline
SMILESC1=CCCC(N(c2ccc(-c3ccc4ccccc4c3)cc2)C2C=CC(c3cc4ccc5ccccc5c4c4ccccc34)=CC2)=C1
InChIInChI=1S/C46H35N/c1-2-13-39(14-3-1)47(40-26-22-33(23-27-40)37-20-18-32-10-4-5-12-36(32)30-37)41-28-24-35(25-29-41)45-31-38-21-19-34-11-6-7-15-42(34)46(38)44-17-9-8-16-43(44)45/h1-2,4-13,15-28,30-31,41H,3,14,29H2
InChIKeyPLPYMOOSGGBVHR-UHFFFAOYSA-N
MW601.79 g/mol
LogP12.42
Rot. Bonds5

About N-(4-benzo[c]phenanthren-5-ylcyclohexa-2,4-dien-1-yl)-N-cyclohexa-1,3-dien-1-yl-4-naphthalen-2-ylaniline

N-(4-benzo[c]phenanthren-5-ylcyclohexa-2,4-dien-1-yl)-N-cyclohexa-1,3-dien-1-yl-4-naphthalen-2-ylaniline (PubChem CID 170226556) has the molecular formula C46H35N and a molecular weight of 601.79 g/mol. Its IUPAC name is N-(4-benzo[c]phenanthren-5-ylcyclohexa-2,4-dien-1-yl)-N-cyclohexa-1,3-dien-1-yl-4-naphthalen-2-ylaniline.

Molecular Properties

Compound NameN-(4-benzo[c]phenanthren-5-ylcyclohexa-2,4-dien-1-yl)-N-cyclohexa-1,3-dien-1-yl-4-naphthalen-2-ylaniline
PubChem CID170226556
Molecular FormulaC46H35N
Molecular Weight601.79 g/mol
Exact Mass601.28
IUPAC NameN-(4-benzo[c]phenanthren-5-ylcyclohexa-2,4-dien-1-yl)-N-cyclohexa-1,3-dien-1-yl-4-naphthalen-2-ylaniline
SMILESC1=CCCC(N(c2ccc(-c3ccc4ccccc4c3)cc2)C2C=CC(c3cc4ccc5ccccc5c4c4ccccc34)=CC2)=C1
InChIInChI=1S/C46H35N/c1-2-13-39(14-3-1)47(40-26-22-33(23-27-40)37-20-18-32-10-4-5-12-36(32)30-37)41-28-24-35(25-29-41)45-31-38-21-19-34-11-6-7-15-42(34)46(38)44-17-9-8-16-43(44)45/h1-2,4-13,15-28,30-31,41H,3,14,29H2
InChIKeyPLPYMOOSGGBVHR-UHFFFAOYSA-N
XLogP12.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.79
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-[4-(3,6-diphenyl-9H-fluoren-9-yl)phenyl]phenyl]-4-phenylaniline
CID 167135724
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
N-cyclohexa-1,3-dien-1-yl-N-[4-(2-phenylindol-1-yl)cyclohexa-2,4-dien-1-yl]-4-[4-(N-[4-(2-phenylindol-1-yl)phenyl]anilino)phenyl]aniline
CID 137428152
N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-N-(4-phenylcyclohexa-2,4-dien-1-yl)dibenzofuran-2-amine
CID 170250079
5-[10-(3-naphthalen-2-ylphenyl)-1,2-dihydroanthracen-9-yl]benzo[c]phenanthrene
CID 143811534
4-(4-butylphenyl)-N-(4-dibenzofuran-1-ylcyclohexa-2,4-dien-1-yl)-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)aniline
CID 170128535
N-[4-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylcyclohexa-2,4-dien-1-yl)naphthalen-1-amine
CID 135299557
N-(4-phenylphenyl)-N-[4-(4-triphenylen-1-ylphenyl)cyclohexa-2,4-dien-1-yl]phenanthren-9-amine
CID 153357645
5-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)-2-[4-phenyl-2-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]aniline
CID 139322280
4-[4-(N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylanilino)phenyl]-N,N-bis(4-phenylcyclohexa-2,4-dien-1-yl)aniline
CID 170235681
4-cyclohexa-1,3-dien-1-yl-N-[4-(9-dibenzothiophen-2-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]-N-(4-phenylphenyl)aniline
CID 170131651
5-(10-benzo[c]phenanthren-5-yl-2-naphthalen-2-ylanthracen-9-yl)benzo[c]phenanthrene
CID 59622690

Frequently Asked Questions

What is the IUPAC name of N-(4-benzo[c]phenanthren-5-ylcyclohexa-2,4-dien-1-yl)-N-cyclohexa-1,3-dien-1-yl-4-naphthalen-2-ylaniline?
The IUPAC name of N-(4-benzo[c]phenanthren-5-ylcyclohexa-2,4-dien-1-yl)-N-cyclohexa-1,3-dien-1-yl-4-naphthalen-2-ylaniline (CID 170226556) is N-(4-benzo[c]phenanthren-5-ylcyclohexa-2,4-dien-1-yl)-N-cyclohexa-1,3-dien-1-yl-4-naphthalen-2-ylaniline.
What is the SMILES notation for N-(4-benzo[c]phenanthren-5-ylcyclohexa-2,4-dien-1-yl)-N-cyclohexa-1,3-dien-1-yl-4-naphthalen-2-ylaniline?
The canonical SMILES for N-(4-benzo[c]phenanthren-5-ylcyclohexa-2,4-dien-1-yl)-N-cyclohexa-1,3-dien-1-yl-4-naphthalen-2-ylaniline is C1=CCCC(N(c2ccc(-c3ccc4ccccc4c3)cc2)C2C=CC(c3cc4ccc5ccccc5c4c4ccccc34)=CC2)=C1.
What is the InChIKey of N-(4-benzo[c]phenanthren-5-ylcyclohexa-2,4-dien-1-yl)-N-cyclohexa-1,3-dien-1-yl-4-naphthalen-2-ylaniline?
The InChIKey is PLPYMOOSGGBVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35N/c1-2-13-39(14-3-1)47(40-26-22-33(23-27-40)37-20-18-32-10-4-5-12-36(32)30-37)41-28-24-35(25-29-41)45-31-38-21-19-34-11-6-7-15-42(34)46(38)44-17-9-8-16-43(44)45/h1-2,4-13,15-28,30-31,41H,3,14,29H2.
What are the key properties of N-(4-benzo[c]phenanthren-5-ylcyclohexa-2,4-dien-1-yl)-N-cyclohexa-1,3-dien-1-yl-4-naphthalen-2-ylaniline?
N-(4-benzo[c]phenanthren-5-ylcyclohexa-2,4-dien-1-yl)-N-cyclohexa-1,3-dien-1-yl-4-naphthalen-2-ylaniline has a molecular weight of 601.79 g/mol, XLogP of 12.42, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzo[c]phenanthren-5-ylcyclohexa-2,4-dien-1-yl)-N-cyclohexa-1,3-dien-1-yl-4-naphthalen-2-ylaniline is sourced from PubChem (CID 170226556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).