12-naphthalen-1-yl-N-phenyl-N-(3-phenylphenyl)-12-aza-1-borahexacyclo[11.10.1.02,11.05,10.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18,20,22-undecaen-15-amine

C50H33BN2 — CID 174008328

IUPAC12-naphthalen-1-yl-N-phenyl-N-(3-phenylphenyl)-12-aza-1-borahexacyclo[11.10.1.02,11.05,10.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18,20,22-undecaen-15-amine
SMILESc1ccc(-c2cccc(N(c3ccccc3)c3cc4c5c(c3)N(c3cccc6ccccc36)c3c(ccc6ccccc36)B5c3ccccc3-4)c2)cc1
InChIInChI=1S/C50H33BN2/c1-3-15-34(16-4-1)37-20-13-23-39(31-37)52(38-21-5-2-6-22-38)40-32-44-43-26-11-12-27-45(43)51-46-30-29-36-18-8-10-25-42(36)50(46)53(48(33-40)49(44)51)47-28-14-19-35-17-7-9-24-41(35)47/h1-33H
InChIKeyIZIHOPQSUSRBJI-UHFFFAOYSA-N
MW672.64 g/mol
LogP11.41
Rot. Bonds5

About 12-naphthalen-1-yl-N-phenyl-N-(3-phenylphenyl)-12-aza-1-borahexacyclo[11.10.1.02,11.05,10.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18,20,22-undecaen-15-amine

12-naphthalen-1-yl-N-phenyl-N-(3-phenylphenyl)-12-aza-1-borahexacyclo[11.10.1.02,11.05,10.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18,20,22-undecaen-15-amine (PubChem CID 174008328) has the molecular formula C50H33BN2 and a molecular weight of 672.64 g/mol. Its IUPAC name is 12-naphthalen-1-yl-N-phenyl-N-(3-phenylphenyl)-12-aza-1-borahexacyclo[11.10.1.02,11.05,10.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18,20,22-undecaen-15-amine.

Molecular Properties

Compound Name12-naphthalen-1-yl-N-phenyl-N-(3-phenylphenyl)-12-aza-1-borahexacyclo[11.10.1.02,11.05,10.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18,20,22-undecaen-15-amine
PubChem CID174008328
Molecular FormulaC50H33BN2
Molecular Weight672.64 g/mol
Exact Mass672.27
IUPAC Name12-naphthalen-1-yl-N-phenyl-N-(3-phenylphenyl)-12-aza-1-borahexacyclo[11.10.1.02,11.05,10.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18,20,22-undecaen-15-amine
SMILESc1ccc(-c2cccc(N(c3ccccc3)c3cc4c5c(c3)N(c3cccc6ccccc36)c3c(ccc6ccccc36)B5c3ccccc3-4)c2)cc1
InChIInChI=1S/C50H33BN2/c1-3-15-34(16-4-1)37-20-13-23-39(31-37)52(38-21-5-2-6-22-38)40-32-44-43-26-11-12-27-45(43)51-46-30-29-36-18-8-10-25-42(36)50(46)53(48(33-40)49(44)51)47-28-14-19-35-17-7-9-24-41(35)47/h1-33H
InChIKeyIZIHOPQSUSRBJI-UHFFFAOYSA-N
XLogP11.41
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.64
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 12-naphthalen-1-yl-N-phenyl-N-(3-phenylphenyl)-12-aza-1-borahexacyclo[11.10.1.02,11.05,10.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18,20,22-undecaen-15-amine with MolForge

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Related Compounds

8,14-dinaphthalen-1-yl-5-N,5-N,11-N,11-N,17-N,17-N-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine
CID 140965981
15-dibenzofuran-4-yl-12-naphthalen-1-yl-12-aza-1-borahexacyclo[11.10.1.02,11.05,10.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18,20,22-undecaene
CID 174007962
15-dibenzothiophen-4-yl-N-phenanthren-9-yl-N-phenyl-12-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.05,13.06,11.020,27.021,26]heptacosa-2(14),3,5(13),6,8,10,16,18,20(27),21,23,25-dodecaen-18-amine
CID 174008265
10,16-diphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;N,N-diphenyl-13-(3-phenylphenyl)-16-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-amine;N,N,16-triphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-amine
CID 167544687
N,N,16-triphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-amine
CID 164930430
N-[4-[4-(8-naphthalen-1-yl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 118532737
3-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167324009
N,N-bis(3-phenanthren-2-ylphenyl)-3-phenylaniline
CID 135299449
11-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N,8,14-tetraphenyl-11-(10-phenylanthracen-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N,8,14-tetraphenyl-11-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
CID 159584870
15-phenyl-12,18-bis(4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 170669900
N-(3-naphthalen-1-ylphenyl)-N-phenyl-3-(3-phenylphenyl)aniline
CID 167323754
15,21-bis(2,6-diphenylphenyl)-N,N,18-triphenyl-6-(3-phenylphenyl)-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-24-amine
CID 170684068

Frequently Asked Questions

What is the IUPAC name of 12-naphthalen-1-yl-N-phenyl-N-(3-phenylphenyl)-12-aza-1-borahexacyclo[11.10.1.02,11.05,10.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18,20,22-undecaen-15-amine?
The IUPAC name of 12-naphthalen-1-yl-N-phenyl-N-(3-phenylphenyl)-12-aza-1-borahexacyclo[11.10.1.02,11.05,10.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18,20,22-undecaen-15-amine (CID 174008328) is 12-naphthalen-1-yl-N-phenyl-N-(3-phenylphenyl)-12-aza-1-borahexacyclo[11.10.1.02,11.05,10.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18,20,22-undecaen-15-amine.
What is the SMILES notation for 12-naphthalen-1-yl-N-phenyl-N-(3-phenylphenyl)-12-aza-1-borahexacyclo[11.10.1.02,11.05,10.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18,20,22-undecaen-15-amine?
The canonical SMILES for 12-naphthalen-1-yl-N-phenyl-N-(3-phenylphenyl)-12-aza-1-borahexacyclo[11.10.1.02,11.05,10.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18,20,22-undecaen-15-amine is c1ccc(-c2cccc(N(c3ccccc3)c3cc4c5c(c3)N(c3cccc6ccccc36)c3c(ccc6ccccc36)B5c3ccccc3-4)c2)cc1.
What is the InChIKey of 12-naphthalen-1-yl-N-phenyl-N-(3-phenylphenyl)-12-aza-1-borahexacyclo[11.10.1.02,11.05,10.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18,20,22-undecaen-15-amine?
The InChIKey is IZIHOPQSUSRBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33BN2/c1-3-15-34(16-4-1)37-20-13-23-39(31-37)52(38-21-5-2-6-22-38)40-32-44-43-26-11-12-27-45(43)51-46-30-29-36-18-8-10-25-42(36)50(46)53(48(33-40)49(44)51)47-28-14-19-35-17-7-9-24-41(35)47/h1-33H.
What are the key properties of 12-naphthalen-1-yl-N-phenyl-N-(3-phenylphenyl)-12-aza-1-borahexacyclo[11.10.1.02,11.05,10.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18,20,22-undecaen-15-amine?
12-naphthalen-1-yl-N-phenyl-N-(3-phenylphenyl)-12-aza-1-borahexacyclo[11.10.1.02,11.05,10.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18,20,22-undecaen-15-amine has a molecular weight of 672.64 g/mol, XLogP of 11.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-naphthalen-1-yl-N-phenyl-N-(3-phenylphenyl)-12-aza-1-borahexacyclo[11.10.1.02,11.05,10.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18,20,22-undecaen-15-amine is sourced from PubChem (CID 174008328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).