N-(4-tert-butylphenyl)-8-naphthalen-2-yl-N-phenyl-9,10-dihydrobenzo[c]phenanthren-5-amine

C44H37N — CID 89086165

IUPACN-(4-tert-butylphenyl)-8-naphthalen-2-yl-N-phenyl-9,10-dihydrobenzo[c]phenanthren-5-amine
SMILESCC(C)(C)c1ccc(N(c2ccccc2)c2cc3cc(-c4ccc5ccccc5c4)c4c(c3c3ccccc23)C=CCC4)cc1
InChIInChI=1S/C44H37N/c1-44(2,3)34-23-25-36(26-24-34)45(35-15-5-4-6-16-35)42-29-33-28-41(32-22-21-30-13-7-8-14-31(30)27-32)37-17-9-11-19-39(37)43(33)40-20-12-10-18-38(40)42/h4-8,10-16,18-29H,9,17H2,1-3H3
InChIKeyZPAXQLRBMGMLBC-UHFFFAOYSA-N
MW579.79 g/mol
LogP12.54
Rot. Bonds4

About N-(4-tert-butylphenyl)-8-naphthalen-2-yl-N-phenyl-9,10-dihydrobenzo[c]phenanthren-5-amine

N-(4-tert-butylphenyl)-8-naphthalen-2-yl-N-phenyl-9,10-dihydrobenzo[c]phenanthren-5-amine (PubChem CID 89086165) has the molecular formula C44H37N and a molecular weight of 579.79 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-8-naphthalen-2-yl-N-phenyl-9,10-dihydrobenzo[c]phenanthren-5-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-8-naphthalen-2-yl-N-phenyl-9,10-dihydrobenzo[c]phenanthren-5-amine
PubChem CID89086165
Molecular FormulaC44H37N
Molecular Weight579.79 g/mol
Exact Mass579.29
IUPAC NameN-(4-tert-butylphenyl)-8-naphthalen-2-yl-N-phenyl-9,10-dihydrobenzo[c]phenanthren-5-amine
SMILESCC(C)(C)c1ccc(N(c2ccccc2)c2cc3cc(-c4ccc5ccccc5c4)c4c(c3c3ccccc23)C=CCC4)cc1
InChIInChI=1S/C44H37N/c1-44(2,3)34-23-25-36(26-24-34)45(35-15-5-4-6-16-35)42-29-33-28-41(32-22-21-30-13-7-8-14-31(30)27-32)37-17-9-11-19-39(37)43(33)40-20-12-10-18-38(40)42/h4-8,10-16,18-29H,9,17H2,1-3H3
InChIKeyZPAXQLRBMGMLBC-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-(7,8-dihydronaphthalen-1-yl)-N-phenylbenzo[c]phenanthren-5-amine
CID 89086339
N-(4-tert-butylphenyl)-6-[8-(5,6-dihydronaphthalen-2-yl)benzo[c]phenanthren-5-yl]-N-phenylnaphthalen-2-amine
CID 89086114
9,9-dimethyl-N-naphthalen-1-yl-N-[4-(5-naphthalen-2-yl-9,10-dihydrobenzo[c]phenanthren-8-yl)phenyl]fluoren-3-amine
CID 89086171
6-N-(5,6-dihydrophenanthren-9-yl)-12-N-phenanthren-9-yl-6-N,12-N-diphenylchrysene-6,12-diamine
CID 89187245
N-(4-tert-butylphenyl)-2,3-dinaphthalen-2-yl-N-phenylaniline
CID 177097061
N,N-bis(4-tert-butylphenyl)phenanthren-9-amine
CID 177481694
N-[3-(1,2-dihydrophenanthren-9-yl)phenyl]-N-(3-phenanthren-9-ylphenyl)-6-phenylnaphthalen-2-amine
CID 142614464
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
16-(4-tert-butylphenyl)-N-naphthalen-1-yl-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032492
8-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-N,N-dinaphthalen-2-ylbenzo[c]phenanthren-5-amine
CID 59282237
N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-6,7-dihydrodibenzothiophen-4-amine
CID 167007574
N-[6-[4-(N-[4-[6-(N-phenanthren-9-ylanilino)naphthalen-2-yl]phenyl]anilino)phenyl]naphthalen-2-yl]-N-phenylphenanthren-9-amine
CID 59690812

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-8-naphthalen-2-yl-N-phenyl-9,10-dihydrobenzo[c]phenanthren-5-amine?
The IUPAC name of N-(4-tert-butylphenyl)-8-naphthalen-2-yl-N-phenyl-9,10-dihydrobenzo[c]phenanthren-5-amine (CID 89086165) is N-(4-tert-butylphenyl)-8-naphthalen-2-yl-N-phenyl-9,10-dihydrobenzo[c]phenanthren-5-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-8-naphthalen-2-yl-N-phenyl-9,10-dihydrobenzo[c]phenanthren-5-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-8-naphthalen-2-yl-N-phenyl-9,10-dihydrobenzo[c]phenanthren-5-amine is CC(C)(C)c1ccc(N(c2ccccc2)c2cc3cc(-c4ccc5ccccc5c4)c4c(c3c3ccccc23)C=CCC4)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-8-naphthalen-2-yl-N-phenyl-9,10-dihydrobenzo[c]phenanthren-5-amine?
The InChIKey is ZPAXQLRBMGMLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37N/c1-44(2,3)34-23-25-36(26-24-34)45(35-15-5-4-6-16-35)42-29-33-28-41(32-22-21-30-13-7-8-14-31(30)27-32)37-17-9-11-19-39(37)43(33)40-20-12-10-18-38(40)42/h4-8,10-16,18-29H,9,17H2,1-3H3.
What are the key properties of N-(4-tert-butylphenyl)-8-naphthalen-2-yl-N-phenyl-9,10-dihydrobenzo[c]phenanthren-5-amine?
N-(4-tert-butylphenyl)-8-naphthalen-2-yl-N-phenyl-9,10-dihydrobenzo[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-naphthalen-2-yl-N-phenyl-9,10-dihydrobenzo[c]phenanthren-5-amine is sourced from PubChem (CID 89086165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).