12-naphthalen-1-yl-18-phenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene

C42H27BN2 — CID 174013462

IUPAC12-naphthalen-1-yl-18-phenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
SMILESc1ccc(N2c3cccc4c3B(c3ccc5ccccc5c32)c2c(ccc3ccccc23)N4c2cccc3ccccc23)cc1
InChIInChI=1S/C42H27BN2/c1-2-16-31(17-3-1)44-37-22-11-23-38-41(37)43(35-26-24-30-14-6-9-20-34(30)42(35)44)40-33-19-8-5-13-29(33)25-27-39(40)45(38)36-21-10-15-28-12-4-7-18-32(28)36/h1-27H
InChIKeyZGNGHQMVWLFZAR-UHFFFAOYSA-N
MW570.50 g/mol
LogP9.23
Rot. Bonds2

About 12-naphthalen-1-yl-18-phenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene

12-naphthalen-1-yl-18-phenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene (PubChem CID 174013462) has the molecular formula C42H27BN2 and a molecular weight of 570.50 g/mol. Its IUPAC name is 12-naphthalen-1-yl-18-phenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene.

Molecular Properties

Compound Name12-naphthalen-1-yl-18-phenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
PubChem CID174013462
Molecular FormulaC42H27BN2
Molecular Weight570.50 g/mol
Exact Mass570.23
IUPAC Name12-naphthalen-1-yl-18-phenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
SMILESc1ccc(N2c3cccc4c3B(c3ccc5ccccc5c32)c2c(ccc3ccccc23)N4c2cccc3ccccc23)cc1
InChIInChI=1S/C42H27BN2/c1-2-16-31(17-3-1)44-37-22-11-23-38-41(37)43(35-26-24-30-14-6-9-20-34(30)42(35)44)40-33-19-8-5-13-29(33)25-27-39(40)45(38)36-21-10-15-28-12-4-7-18-32(28)36/h1-27H
InChIKeyZGNGHQMVWLFZAR-UHFFFAOYSA-N
XLogP9.23
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.50
LogP ≤ 59.23
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-18-phenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene with MolForge

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Related Compounds

8,14-dinaphthalen-1-yl-22-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 140849004
12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13(29),14,16,19,21,23,25,27-tridecaene
CID 123866424
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
16,22,30-triphenyl-16,22,30-triaza-1-boraoctacyclo[15.11.1.13,27.02,15.04,13.07,12.021,29.023,28]triaconta-2(15),3,5,7,9,11,13,17,19,21(29),23(28),24,26-tridecaene
CID 140849186
7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.05,24.06,21.014,19.031,39.033,38.020,40]tetraconta-2(25),3,5(24),6(21),8,10,12(40),14,16,18,22,27,29,31(39),33,35,37-heptadecaene
CID 123385638
12,18-diphenyl-15-(1,3,5-triazin-2-yl)-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 169072839
12,18-diphenyl-15-(4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 170670094
8-naphthalen-1-yl-14,22-diphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21)-octaene
CID 168754095
19,31-diphenyl-1,19,31-triaza-12,24-diboradecacyclo[18.16.2.124,32.02,11.03,8.012,38.013,18.023,37.025,30.036,39]nonatriaconta-2(11),3,5,7,9,13,15,17,20(38),21,23(37),25,27,29,32(39),33,35-heptadecaene;8-naphthalen-2-yl-N,N,14-triphenyl-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,14-triphenyl-8-triphenylen-2-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 159516900
12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-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(29),14,16,19(28),20,22,24,26-tridecaene
CID 165054757
18-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene
CID 163966760
15,21-diphenyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene
CID 164803556

Frequently Asked Questions

What is the IUPAC name of 12-naphthalen-1-yl-18-phenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?
The IUPAC name of 12-naphthalen-1-yl-18-phenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene (CID 174013462) is 12-naphthalen-1-yl-18-phenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene.
What is the SMILES notation for 12-naphthalen-1-yl-18-phenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?
The canonical SMILES for 12-naphthalen-1-yl-18-phenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene is c1ccc(N2c3cccc4c3B(c3ccc5ccccc5c32)c2c(ccc3ccccc23)N4c2cccc3ccccc23)cc1.
What is the InChIKey of 12-naphthalen-1-yl-18-phenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?
The InChIKey is ZGNGHQMVWLFZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27BN2/c1-2-16-31(17-3-1)44-37-22-11-23-38-41(37)43(35-26-24-30-14-6-9-20-34(30)42(35)44)40-33-19-8-5-13-29(33)25-27-39(40)45(38)36-21-10-15-28-12-4-7-18-32(28)36/h1-27H.
What are the key properties of 12-naphthalen-1-yl-18-phenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?
12-naphthalen-1-yl-18-phenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene has a molecular weight of 570.50 g/mol, XLogP of 9.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-naphthalen-1-yl-18-phenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene is sourced from PubChem (CID 174013462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).