N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[8-(3,4,7,8-tetrahydronaphthalen-1-yl)benzo[c]phenanthren-5-yl]aniline

C46H37N — CID 89086363

IUPACN-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[8-(3,4,7,8-tetrahydronaphthalen-1-yl)benzo[c]phenanthren-5-yl]aniline
SMILESC1=CC(N(c2ccccc2)c2ccc(-c3cc4cc(C5=CCCC6=C5CCC=C6)c5ccccc5c4c4ccccc34)cc2)=CCC1
InChIInChI=1S/C46H37N/c1-3-16-35(17-4-1)47(36-18-5-2-6-19-36)37-28-26-33(27-29-37)44-30-34-31-45(39-25-13-15-32-14-7-8-20-38(32)39)41-22-10-12-24-43(41)46(34)42-23-11-9-21-40(42)44/h1,3-5,7,9-12,14,16-19,21-31H,2,6,8,13,15,20H2
InChIKeyAPQHYBZWYAJNGB-UHFFFAOYSA-N
MW603.81 g/mol
LogP13.01
Rot. Bonds5

About N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[8-(3,4,7,8-tetrahydronaphthalen-1-yl)benzo[c]phenanthren-5-yl]aniline

N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[8-(3,4,7,8-tetrahydronaphthalen-1-yl)benzo[c]phenanthren-5-yl]aniline (PubChem CID 89086363) has the molecular formula C46H37N and a molecular weight of 603.81 g/mol. Its IUPAC name is N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[8-(3,4,7,8-tetrahydronaphthalen-1-yl)benzo[c]phenanthren-5-yl]aniline.

Molecular Properties

Compound NameN-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[8-(3,4,7,8-tetrahydronaphthalen-1-yl)benzo[c]phenanthren-5-yl]aniline
PubChem CID89086363
Molecular FormulaC46H37N
Molecular Weight603.81 g/mol
Exact Mass603.29
IUPAC NameN-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[8-(3,4,7,8-tetrahydronaphthalen-1-yl)benzo[c]phenanthren-5-yl]aniline
SMILESC1=CC(N(c2ccccc2)c2ccc(-c3cc4cc(C5=CCCC6=C5CCC=C6)c5ccccc5c4c4ccccc34)cc2)=CCC1
InChIInChI=1S/C46H37N/c1-3-16-35(17-4-1)47(36-18-5-2-6-19-36)37-28-26-33(27-29-37)44-30-34-31-45(39-25-13-15-32-14-7-8-20-38(32)39)41-22-10-12-24-43(41)46(34)42-23-11-9-21-40(42)44/h1,3-5,7,9-12,14,16-19,21-31H,2,6,8,13,15,20H2
InChIKeyAPQHYBZWYAJNGB-UHFFFAOYSA-N
XLogP13.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.81
LogP ≤ 513.01
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-(8-phenylbenzo[c]phenanthren-5-yl)phenyl]-N-(3,4,7,8-tetrahydronaphthalen-1-yl)naphthalen-2-amine
CID 89086103
N-cyclohexa-1,5-dien-1-yl-4-[4-[N-cyclohexa-1,5-dien-1-yl-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]-N-phenylaniline
CID 139394363
4-[3-tert-butyl-12-[4-(N-phenylanilino)phenyl]chrysen-6-yl]-N-cyclohexa-1,5-dien-1-yl-N-phenylaniline
CID 90833683
1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-[N-(7,8-dihydronaphthalen-2-yl)anilino]phenyl]-1-N-naphthalen-2-yl-4-N-[4-(N-naphthalen-2-ylanilino)phenyl]benzene-1,4-diamine
CID 89189824
1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-[N-(5,6-dihydronaphthalen-2-yl)anilino]phenyl]-1-N-naphthalen-2-yl-4-N-[4-(N-naphthalen-2-ylanilino)phenyl]benzene-1,4-diamine
CID 167036999
N-cyclohexa-1,5-dien-1-yl-4-methyl-N-phenylaniline;ethane
CID 144615927
N-cyclohexa-1,3-dien-1-yl-N-cyclohexa-1,5-dien-1-yl-4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]aniline
CID 67121499
10-N-cyclohexa-1,5-dien-1-yl-9-N,9-N,10-N,2-tetraphenylanthracene-9,10-diamine
CID 89189854
2-N-cyclohexa-1,5-dien-1-yl-9-(5,6-dihydronaphthalen-2-yl)-10-naphthalen-2-yl-2-N,6-N,6-N-triphenylanthracene-2,6-diamine
CID 88562951
N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[4-phenyl-2-(4-phenylcyclohexen-1-yl)-7,8-dihydrotriphenylen-1-yl]aniline
CID 89083805
1-N-cyclohexa-1,5-dien-1-yl-4-N-[5,8-diphenyl-6,7-bis[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]naphthalen-2-yl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 163885983
N-cyclohexa-1,5-dien-1-yl-4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-yl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 167123298

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[8-(3,4,7,8-tetrahydronaphthalen-1-yl)benzo[c]phenanthren-5-yl]aniline?
The IUPAC name of N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[8-(3,4,7,8-tetrahydronaphthalen-1-yl)benzo[c]phenanthren-5-yl]aniline (CID 89086363) is N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[8-(3,4,7,8-tetrahydronaphthalen-1-yl)benzo[c]phenanthren-5-yl]aniline.
What is the SMILES notation for N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[8-(3,4,7,8-tetrahydronaphthalen-1-yl)benzo[c]phenanthren-5-yl]aniline?
The canonical SMILES for N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[8-(3,4,7,8-tetrahydronaphthalen-1-yl)benzo[c]phenanthren-5-yl]aniline is C1=CC(N(c2ccccc2)c2ccc(-c3cc4cc(C5=CCCC6=C5CCC=C6)c5ccccc5c4c4ccccc34)cc2)=CCC1.
What is the InChIKey of N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[8-(3,4,7,8-tetrahydronaphthalen-1-yl)benzo[c]phenanthren-5-yl]aniline?
The InChIKey is APQHYBZWYAJNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37N/c1-3-16-35(17-4-1)47(36-18-5-2-6-19-36)37-28-26-33(27-29-37)44-30-34-31-45(39-25-13-15-32-14-7-8-20-38(32)39)41-22-10-12-24-43(41)46(34)42-23-11-9-21-40(42)44/h1,3-5,7,9-12,14,16-19,21-31H,2,6,8,13,15,20H2.
What are the key properties of N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[8-(3,4,7,8-tetrahydronaphthalen-1-yl)benzo[c]phenanthren-5-yl]aniline?
N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[8-(3,4,7,8-tetrahydronaphthalen-1-yl)benzo[c]phenanthren-5-yl]aniline has a molecular weight of 603.81 g/mol, XLogP of 13.01, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[8-(3,4,7,8-tetrahydronaphthalen-1-yl)benzo[c]phenanthren-5-yl]aniline is sourced from PubChem (CID 89086363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).