N-(4-tert-butylphenyl)-8-(7,8-dihydronaphthalen-1-yl)-N-phenylbenzo[c]phenanthren-5-amine

C44H37N — CID 89086339

IUPACN-(4-tert-butylphenyl)-8-(7,8-dihydronaphthalen-1-yl)-N-phenylbenzo[c]phenanthren-5-amine
SMILESCC(C)(C)c1ccc(N(c2ccccc2)c2cc3cc(-c4cccc5c4CCC=C5)c4ccccc4c3c3ccccc23)cc1
InChIInChI=1S/C44H37N/c1-44(2,3)32-24-26-34(27-25-32)45(33-16-5-4-6-17-33)42-29-31-28-41(36-23-13-15-30-14-7-8-18-35(30)36)37-19-9-11-21-39(37)43(31)40-22-12-10-20-38(40)42/h4-7,9-17,19-29H,8,18H2,1-3H3
InChIKeyGKLSPMCRPVAKNB-UHFFFAOYSA-N
MW579.79 g/mol
LogP12.54
Rot. Bonds4

About N-(4-tert-butylphenyl)-8-(7,8-dihydronaphthalen-1-yl)-N-phenylbenzo[c]phenanthren-5-amine

N-(4-tert-butylphenyl)-8-(7,8-dihydronaphthalen-1-yl)-N-phenylbenzo[c]phenanthren-5-amine (PubChem CID 89086339) has the molecular formula C44H37N and a molecular weight of 579.79 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-8-(7,8-dihydronaphthalen-1-yl)-N-phenylbenzo[c]phenanthren-5-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-8-(7,8-dihydronaphthalen-1-yl)-N-phenylbenzo[c]phenanthren-5-amine
PubChem CID89086339
Molecular FormulaC44H37N
Molecular Weight579.79 g/mol
Exact Mass579.29
IUPAC NameN-(4-tert-butylphenyl)-8-(7,8-dihydronaphthalen-1-yl)-N-phenylbenzo[c]phenanthren-5-amine
SMILESCC(C)(C)c1ccc(N(c2ccccc2)c2cc3cc(-c4cccc5c4CCC=C5)c4ccccc4c3c3ccccc23)cc1
InChIInChI=1S/C44H37N/c1-44(2,3)32-24-26-34(27-25-32)45(33-16-5-4-6-17-33)42-29-31-28-41(36-23-13-15-30-14-7-8-18-35(30)36)37-19-9-11-21-39(37)43(31)40-22-12-10-20-38(40)42/h4-7,9-17,19-29H,8,18H2,1-3H3
InChIKeyGKLSPMCRPVAKNB-UHFFFAOYSA-N
XLogP12.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.79
LogP ≤ 512.54
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-tert-butylphenyl)-8-naphthalen-2-yl-N-phenyl-9,10-dihydrobenzo[c]phenanthren-5-amine
CID 89086165
N-(4-tert-butylphenyl)-6-[8-(5,6-dihydronaphthalen-2-yl)benzo[c]phenanthren-5-yl]-N-phenylnaphthalen-2-amine
CID 89086114
N,N-diphenyl-3,4-dihydrochrysen-6-amine
CID 89056693
N,N-bis(4-tert-butylphenyl)phenanthren-9-amine
CID 177481694
N,8-dinaphthalen-1-yl-N-phenylbenzo[c]phenanthren-5-amine
CID 59282181
N-[4-[4-[4-(7,8-dihydronaphthalen-1-yl)anilino]phenyl]phenyl]-N,6-diphenyldibenzofuran-4-amine
CID 130241224
N-[4-(7,8-dihydronaphthalen-1-yl)phenyl]-N-phenyl-3-(7-phenylbenzo[c]carbazol-5-yl)aniline
CID 170177912
2-N-(7,8-dihydronaphthalen-1-yl)-8-N-naphthalen-1-yl-2-N,8-N-bis[4-(N-phenylanilino)phenyl]dibenzofuran-2,8-diamine
CID 135189614
6-N-(5,6-dihydrophenanthren-9-yl)-12-N-phenanthren-9-yl-6-N,12-N-diphenylchrysene-6,12-diamine
CID 89187245
N-[4-[3-[4-(N-[4-(2-tert-butylcyclohexa-1,3-dien-1-yl)phenyl]anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 155001927
N-[4-[4-[4-[N-(4-tert-butylphenyl)-4-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine;N-[4-[4-[4-[N-naphthalen-1-yl-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]anilino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 159251897
9-N,15-N-diphenyl-9-N,15-N-bis(4-phenylphenyl)-12,12-bis(trimethyl-λ4-sulfanyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(21),2(11),3,5,7,9,13,15,17-nonaene-9,15-diamine
CID 144809799

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-8-(7,8-dihydronaphthalen-1-yl)-N-phenylbenzo[c]phenanthren-5-amine?
The IUPAC name of N-(4-tert-butylphenyl)-8-(7,8-dihydronaphthalen-1-yl)-N-phenylbenzo[c]phenanthren-5-amine (CID 89086339) is N-(4-tert-butylphenyl)-8-(7,8-dihydronaphthalen-1-yl)-N-phenylbenzo[c]phenanthren-5-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-8-(7,8-dihydronaphthalen-1-yl)-N-phenylbenzo[c]phenanthren-5-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-8-(7,8-dihydronaphthalen-1-yl)-N-phenylbenzo[c]phenanthren-5-amine is CC(C)(C)c1ccc(N(c2ccccc2)c2cc3cc(-c4cccc5c4CCC=C5)c4ccccc4c3c3ccccc23)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-8-(7,8-dihydronaphthalen-1-yl)-N-phenylbenzo[c]phenanthren-5-amine?
The InChIKey is GKLSPMCRPVAKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37N/c1-44(2,3)32-24-26-34(27-25-32)45(33-16-5-4-6-17-33)42-29-31-28-41(36-23-13-15-30-14-7-8-18-35(30)36)37-19-9-11-21-39(37)43(31)40-22-12-10-20-38(40)42/h4-7,9-17,19-29H,8,18H2,1-3H3.
What are the key properties of N-(4-tert-butylphenyl)-8-(7,8-dihydronaphthalen-1-yl)-N-phenylbenzo[c]phenanthren-5-amine?
N-(4-tert-butylphenyl)-8-(7,8-dihydronaphthalen-1-yl)-N-phenylbenzo[c]phenanthren-5-amine has a molecular weight of 579.79 g/mol, XLogP of 12.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-8-(7,8-dihydronaphthalen-1-yl)-N-phenylbenzo[c]phenanthren-5-amine is sourced from PubChem (CID 89086339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).