N-(4-naphthalen-2-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-7-amine

C44H29N — CID 177100103

IUPACN-(4-naphthalen-2-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-7-amine
SMILESc1ccc(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2cccc3c2ccc2ccc4ccc5ccccc5c4c23)cc1
InChIInChI=1S/C44H29N/c1-2-12-37(13-3-1)45(38-26-23-31(24-27-38)36-22-17-30-9-4-5-11-35(30)29-36)42-16-8-15-41-40(42)28-25-34-21-20-33-19-18-32-10-6-7-14-39(32)43(33)44(34)41/h1-29H
InChIKeySDPTZQPLZVZIGC-UHFFFAOYSA-N
MW571.72 g/mol
LogP12.59
Rot. Bonds4

About N-(4-naphthalen-2-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-7-amine

N-(4-naphthalen-2-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-7-amine (PubChem CID 177100103) has the molecular formula C44H29N and a molecular weight of 571.72 g/mol. Its IUPAC name is N-(4-naphthalen-2-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-7-amine.

Molecular Properties

Compound NameN-(4-naphthalen-2-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-7-amine
PubChem CID177100103
Molecular FormulaC44H29N
Molecular Weight571.72 g/mol
Exact Mass571.23
IUPAC NameN-(4-naphthalen-2-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-7-amine
SMILESc1ccc(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2cccc3c2ccc2ccc4ccc5ccccc5c4c23)cc1
InChIInChI=1S/C44H29N/c1-2-12-37(13-3-1)45(38-26-23-31(24-27-38)36-22-17-30-9-4-5-11-35(30)29-36)42-16-8-15-41-40(42)28-25-34-21-20-33-19-18-32-10-6-7-14-39(32)43(33)44(34)41/h1-29H
InChIKeySDPTZQPLZVZIGC-UHFFFAOYSA-N
XLogP12.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.72
LogP ≤ 512.59
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-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-7-amine
CID 177100436
N-[4-[4-(4-naphthalen-2-yl-N-(4-naphthalen-2-ylphenyl)anilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 121327844
N-(3-naphthalen-2-ylphenyl)-N-[4-(3-naphthalen-2-ylphenyl)phenyl]phenanthren-1-amine
CID 167272714
N-(4-naphthalen-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine
CID 167411842
N-naphthalen-1-yl-N-(4-naphthalen-2-ylphenyl)naphthalen-2-amine
CID 153292209
N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)chrysen-6-amine
CID 170135464
N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)benzo[g]phenanthren-3-amine
CID 167181833
1-N-(4-naphthalen-2-ylphenyl)-4-N-phenanthren-3-yl-1-N,4-N-diphenylnaphthalene-1,4-diamine
CID 166917482
1-N,10-N-diphenyl-1-N,10-N-bis(3-phenylphenyl)chrysene-1,10-diamine
CID 170410737
4-N-naphthalen-2-yl-1-N-[4-(N-naphthalen-2-ylanilino)phenyl]-1-N-[4-[N-naphthalen-2-yl-3-[3-[N-naphthalen-1-yl-4-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]anilino]phenyl]-4-N-phenylbenzene-1,4-diamine
CID 130281141
N,N-bis[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]naphthalen-2-amine
CID 59893001
N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;4-N-naphthalen-2-yl-1-N,1-N-bis[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 158284393

Frequently Asked Questions

What is the IUPAC name of N-(4-naphthalen-2-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-7-amine?
The IUPAC name of N-(4-naphthalen-2-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-7-amine (CID 177100103) is N-(4-naphthalen-2-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-7-amine.
What is the SMILES notation for N-(4-naphthalen-2-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-7-amine?
The canonical SMILES for N-(4-naphthalen-2-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-7-amine is c1ccc(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2cccc3c2ccc2ccc4ccc5ccccc5c4c23)cc1.
What is the InChIKey of N-(4-naphthalen-2-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-7-amine?
The InChIKey is SDPTZQPLZVZIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N/c1-2-12-37(13-3-1)45(38-26-23-31(24-27-38)36-22-17-30-9-4-5-11-35(30)29-36)42-16-8-15-41-40(42)28-25-34-21-20-33-19-18-32-10-6-7-14-39(32)43(33)44(34)41/h1-29H.
What are the key properties of N-(4-naphthalen-2-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-7-amine?
N-(4-naphthalen-2-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-7-amine has a molecular weight of 571.72 g/mol, XLogP of 12.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-naphthalen-2-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-7-amine is sourced from PubChem (CID 177100103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).