8,18-diphenyl-8,18-diaza-1-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2,4,6,9(29),10,12,14,16,19,21,23,25,27-tridecaene

C38H25BN2 — CID 162712122

IUPAC8,18-diphenyl-8,18-diaza-1-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2,4,6,9(29),10,12,14,16,19,21,23,25,27-tridecaene
SMILESc1ccc(N2c3cc4ccccc4cc3B3c4ccccc4N(c4ccccc4)c4c3c2cc2ccccc42)cc1
InChIInChI=1S/C38H25BN2/c1-3-16-29(17-4-1)40-35-24-27-14-8-7-13-26(27)23-33(35)39-32-21-11-12-22-34(32)41(30-18-5-2-6-19-30)38-31-20-10-9-15-28(31)25-36(40)37(38)39/h1-25H
InChIKeyHZKWWCWOAZQEEO-UHFFFAOYSA-N
MW520.44 g/mol
LogP8.08
Rot. Bonds2

About 8,18-diphenyl-8,18-diaza-1-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2,4,6,9(29),10,12,14,16,19,21,23,25,27-tridecaene

8,18-diphenyl-8,18-diaza-1-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2,4,6,9(29),10,12,14,16,19,21,23,25,27-tridecaene (PubChem CID 162712122) has the molecular formula C38H25BN2 and a molecular weight of 520.44 g/mol. Its IUPAC name is 8,18-diphenyl-8,18-diaza-1-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2,4,6,9(29),10,12,14,16,19,21,23,25,27-tridecaene.

Molecular Properties

Compound Name8,18-diphenyl-8,18-diaza-1-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2,4,6,9(29),10,12,14,16,19,21,23,25,27-tridecaene
PubChem CID162712122
Molecular FormulaC38H25BN2
Molecular Weight520.44 g/mol
Exact Mass520.21
IUPAC Name8,18-diphenyl-8,18-diaza-1-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2,4,6,9(29),10,12,14,16,19,21,23,25,27-tridecaene
SMILESc1ccc(N2c3cc4ccccc4cc3B3c4ccccc4N(c4ccccc4)c4c3c2cc2ccccc42)cc1
InChIInChI=1S/C38H25BN2/c1-3-16-29(17-4-1)40-35-24-27-14-8-7-13-26(27)23-33(35)39-32-21-11-12-22-34(32)41(30-18-5-2-6-19-30)38-31-20-10-9-15-28(31)25-36(40)37(38)39/h1-25H
InChIKeyHZKWWCWOAZQEEO-UHFFFAOYSA-N
XLogP8.08
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.44
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8,18-diphenyl-8,18-diaza-1-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2,4,6,9(29),10,12,14,16,19,21,23,25,27-tridecaene with MolForge

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Related Compounds

4,22-ditert-butyl-8,18-bis(4-tert-butylphenyl)-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19(24),20,22-undecaene
CID 161111801
12,18-diphenyl-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
CID 123677086
5,11,22,28-tetraphenyl-5,11,22,28-tetraza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2,4(19),6,8,10(36),12,14,16,20,23,25,27(35),29,31,33-pentadecaene
CID 123463711
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
20-tert-butyl-2,16-diphenyl-2,16,19-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.021,26]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,25,27-tridecaene
CID 174026133
12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
CID 123419959
17-N,17-N,31-N,31-N,12,26,36-heptakis-phenyl-22-thia-12,26,36-triaza-1,5-diboraundecacyclo[25.15.1.15,13.02,25.04,23.06,11.014,19.029,34.035,43.037,42.021,44]tetratetraconta-2,4(23),6,8,10,13,15,17,19,21(44),24,27(43),28,30,32,34,37,39,41-nonadecaene-17,31-diamine
CID 147973937
8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 162505107
11-fluoro-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 168836129
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
19-naphthalen-2-yl-16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
CID 170669868
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

Frequently Asked Questions

What is the IUPAC name of 8,18-diphenyl-8,18-diaza-1-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2,4,6,9(29),10,12,14,16,19,21,23,25,27-tridecaene?
The IUPAC name of 8,18-diphenyl-8,18-diaza-1-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2,4,6,9(29),10,12,14,16,19,21,23,25,27-tridecaene (CID 162712122) is 8,18-diphenyl-8,18-diaza-1-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2,4,6,9(29),10,12,14,16,19,21,23,25,27-tridecaene.
What is the SMILES notation for 8,18-diphenyl-8,18-diaza-1-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2,4,6,9(29),10,12,14,16,19,21,23,25,27-tridecaene?
The canonical SMILES for 8,18-diphenyl-8,18-diaza-1-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2,4,6,9(29),10,12,14,16,19,21,23,25,27-tridecaene is c1ccc(N2c3cc4ccccc4cc3B3c4ccccc4N(c4ccccc4)c4c3c2cc2ccccc42)cc1.
What is the InChIKey of 8,18-diphenyl-8,18-diaza-1-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2,4,6,9(29),10,12,14,16,19,21,23,25,27-tridecaene?
The InChIKey is HZKWWCWOAZQEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25BN2/c1-3-16-29(17-4-1)40-35-24-27-14-8-7-13-26(27)23-33(35)39-32-21-11-12-22-34(32)41(30-18-5-2-6-19-30)38-31-20-10-9-15-28(31)25-36(40)37(38)39/h1-25H.
What are the key properties of 8,18-diphenyl-8,18-diaza-1-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2,4,6,9(29),10,12,14,16,19,21,23,25,27-tridecaene?
8,18-diphenyl-8,18-diaza-1-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2,4,6,9(29),10,12,14,16,19,21,23,25,27-tridecaene has a molecular weight of 520.44 g/mol, XLogP of 8.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,18-diphenyl-8,18-diaza-1-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2,4,6,9(29),10,12,14,16,19,21,23,25,27-tridecaene is sourced from PubChem (CID 162712122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).