N-(4-phenylnaphthalen-1-yl)-N-(3-phenylphenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-9-amine

C50H33N — CID 177100666

IUPACN-(4-phenylnaphthalen-1-yl)-N-(3-phenylphenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-9-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4ccccc4)c4ccccc34)c3cc4ccc5ccc6ccccc6c5c4c4ccccc34)c2)cc1
InChIInChI=1S/C50H33N/c1-3-14-34(15-4-1)38-19-13-20-40(32-38)51(47-31-30-41(35-16-5-2-6-17-35)43-22-9-10-23-44(43)47)48-33-39-29-28-37-27-26-36-18-7-8-21-42(36)49(37)50(39)46-25-12-11-24-45(46)48/h1-33H
InChIKeyWWPCJFOWGXVPGC-UHFFFAOYSA-N
MW647.82 g/mol
LogP14.26
Rot. Bonds5

About N-(4-phenylnaphthalen-1-yl)-N-(3-phenylphenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-9-amine

N-(4-phenylnaphthalen-1-yl)-N-(3-phenylphenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-9-amine (PubChem CID 177100666) has the molecular formula C50H33N and a molecular weight of 647.82 g/mol. Its IUPAC name is N-(4-phenylnaphthalen-1-yl)-N-(3-phenylphenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-9-amine.

Molecular Properties

Compound NameN-(4-phenylnaphthalen-1-yl)-N-(3-phenylphenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-9-amine
PubChem CID177100666
Molecular FormulaC50H33N
Molecular Weight647.82 g/mol
Exact Mass647.26
IUPAC NameN-(4-phenylnaphthalen-1-yl)-N-(3-phenylphenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-9-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4ccccc4)c4ccccc34)c3cc4ccc5ccc6ccccc6c5c4c4ccccc34)c2)cc1
InChIInChI=1S/C50H33N/c1-3-14-34(15-4-1)38-19-13-20-40(32-38)51(47-31-30-41(35-16-5-2-6-17-35)43-22-9-10-23-44(43)47)48-33-39-29-28-37-27-26-36-18-7-8-21-42(36)49(37)50(39)46-25-12-11-24-45(46)48/h1-33H
InChIKeyWWPCJFOWGXVPGC-UHFFFAOYSA-N
XLogP14.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.82
LogP ≤ 514.26
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-[3-[4-[3-(N-benzo[c]phenanthren-5-yl-4-phenylanilino)phenyl]phenyl]phenyl]phenyl]-N-(4-phenylphenyl)benzo[c]phenanthren-5-amine
CID 170226506
N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)benzo[c]phenanthren-5-amine
CID 167183072
4-(4-chrysen-2-ylphenyl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)naphthalen-1-amine
CID 170141564
N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)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 167412849
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-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]benzo[c]phenanthren-5-amine
CID 171054209
N-[4-(4-benzo[c]phenanthren-2-ylphenyl)-2-phenylphenyl]-N-phenylphenanthren-9-amine
CID 171054294
N-[4-[4-[N-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)anilino]naphthalen-1-yl]phenyl]-N-(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
CID 153468639
N-[3-(3,5-diphenylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)naphthalen-1-amine
CID 166974675
4-chrysen-1-yl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphthalen-1-amine
CID 170142135
3-(4-benzo[c]phenanthren-5-ylphenyl)-N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 167183914
N-(4-benzo[c]phenanthren-1-ylphenyl)-N-(3-phenylphenyl)naphthalen-2-amine
CID 167183736

Frequently Asked Questions

What is the IUPAC name of N-(4-phenylnaphthalen-1-yl)-N-(3-phenylphenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-9-amine?
The IUPAC name of N-(4-phenylnaphthalen-1-yl)-N-(3-phenylphenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-9-amine (CID 177100666) is N-(4-phenylnaphthalen-1-yl)-N-(3-phenylphenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-9-amine.
What is the SMILES notation for N-(4-phenylnaphthalen-1-yl)-N-(3-phenylphenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-9-amine?
The canonical SMILES for N-(4-phenylnaphthalen-1-yl)-N-(3-phenylphenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-9-amine is c1ccc(-c2cccc(N(c3ccc(-c4ccccc4)c4ccccc34)c3cc4ccc5ccc6ccccc6c5c4c4ccccc34)c2)cc1.
What is the InChIKey of N-(4-phenylnaphthalen-1-yl)-N-(3-phenylphenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-9-amine?
The InChIKey is WWPCJFOWGXVPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N/c1-3-14-34(15-4-1)38-19-13-20-40(32-38)51(47-31-30-41(35-16-5-2-6-17-35)43-22-9-10-23-44(43)47)48-33-39-29-28-37-27-26-36-18-7-8-21-42(36)49(37)50(39)46-25-12-11-24-45(46)48/h1-33H.
What are the key properties of N-(4-phenylnaphthalen-1-yl)-N-(3-phenylphenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-9-amine?
N-(4-phenylnaphthalen-1-yl)-N-(3-phenylphenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-9-amine has a molecular weight of 647.82 g/mol, XLogP of 14.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylnaphthalen-1-yl)-N-(3-phenylphenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-9-amine is sourced from PubChem (CID 177100666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).