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

C38H25BN2 — CID 123866424

IUPAC12,18-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
SMILESc1ccc(N2c3cc4ccccc4cc3B3c4c2cccc4N(c2ccccc2)c2ccc4ccccc4c23)cc1
InChIInChI=1S/C38H25BN2/c1-3-15-29(16-4-1)40-33-20-11-21-34-38(33)39(37-31-19-10-9-12-26(31)22-23-35(37)40)32-24-27-13-7-8-14-28(27)25-36(32)41(34)30-17-5-2-6-18-30/h1-25H
InChIKeyXTARDSJWFIIVJL-UHFFFAOYSA-N
MW520.44 g/mol
LogP8.08
Rot. Bonds2

About 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

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 (PubChem CID 123866424) has the molecular formula C38H25BN2 and a molecular weight of 520.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12,18-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
PubChem CID123866424
Molecular FormulaC38H25BN2
Molecular Weight520.44 g/mol
Exact Mass520.21
IUPAC Name12,18-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
SMILESc1ccc(N2c3cc4ccccc4cc3B3c4c2cccc4N(c2ccccc2)c2ccc4ccccc4c23)cc1
InChIInChI=1S/C38H25BN2/c1-3-15-29(16-4-1)40-33-20-11-21-34-38(33)39(37-31-19-10-9-12-26(31)22-23-35(37)40)32-24-27-13-7-8-14-28(27)25-36(32)41(34)30-17-5-2-6-18-30/h1-25H
InChIKeyXTARDSJWFIIVJL-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 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 with MolForge

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Related Compounds

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
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
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
8,14-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
17,36-diphenyl-49-oxa-17,23,30,36-tetraza-1,6-diboratridecacyclo[29.15.1.12,5.16,18.03,30.04,23.07,16.09,14.024,29.035,47.037,46.039,44.022,48]nonatetraconta-2,4,7,9,11,13,15,18(48),19,21,24,26,28,31,33,35(47),37,39,41,43,45-henicosaene
CID 169298412
6,12,26,32-tetraphenyl-6,26,32-triaza-1,12,19-triboradecacyclo[25.11.1.17,11.02,25.03,22.05,20.013,18.031,39.033,38.019,40]tetraconta-2(25),3(22),4,7,9,11(40),13,15,17,20,23,27,29,31(39),33,35,37-heptadecaene
CID 149424149
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
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
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(N2c3cc4ccccc4cc3B3c4c2cccc4N(c2ccccc2)c2ccc4ccccc4c23)cc1.
What is the InChIKey of 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?
The InChIKey is XTARDSJWFIIVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25BN2/c1-3-15-29(16-4-1)40-33-20-11-21-34-38(33)39(37-31-19-10-9-12-26(31)22-23-35(37)40)32-24-27-13-7-8-14-28(27)25-36(32)41(34)30-17-5-2-6-18-30/h1-25H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 123866424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).