12,15-diphenyl-28-oxa-12-aza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.018,27.021,26]nonacosa-2,4,6,8,10,13,15,17(29),18(27),19,21,23,25-tridecaene

C38H24BNO — CID 170541047

IUPAC12,15-diphenyl-28-oxa-12-aza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.018,27.021,26]nonacosa-2,4,6,8,10,13,15,17(29),18(27),19,21,23,25-tridecaene
SMILESc1ccc(-c2cc3c4c(c2)N(c2ccccc2)c2cc5ccccc5cc2B4Oc2c-3ccc3ccccc23)cc1
InChIInChI=1S/C38H24BNO/c1-3-11-25(12-4-1)29-21-33-32-20-19-26-13-9-10-18-31(26)38(32)41-39-34-22-27-14-7-8-15-28(27)23-35(34)40(36(24-29)37(33)39)30-16-5-2-6-17-30/h1-24H
InChIKeyWOHCGKSXINLRMB-UHFFFAOYSA-N
MW521.43 g/mol
LogP8.61
Rot. Bonds2

About 12,15-diphenyl-28-oxa-12-aza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.018,27.021,26]nonacosa-2,4,6,8,10,13,15,17(29),18(27),19,21,23,25-tridecaene

12,15-diphenyl-28-oxa-12-aza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.018,27.021,26]nonacosa-2,4,6,8,10,13,15,17(29),18(27),19,21,23,25-tridecaene (PubChem CID 170541047) has the molecular formula C38H24BNO and a molecular weight of 521.43 g/mol. Its IUPAC name is 12,15-diphenyl-28-oxa-12-aza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.018,27.021,26]nonacosa-2,4,6,8,10,13,15,17(29),18(27),19,21,23,25-tridecaene.

Molecular Properties

Compound Name12,15-diphenyl-28-oxa-12-aza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.018,27.021,26]nonacosa-2,4,6,8,10,13,15,17(29),18(27),19,21,23,25-tridecaene
PubChem CID170541047
Molecular FormulaC38H24BNO
Molecular Weight521.43 g/mol
Exact Mass521.20
IUPAC Name12,15-diphenyl-28-oxa-12-aza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.018,27.021,26]nonacosa-2,4,6,8,10,13,15,17(29),18(27),19,21,23,25-tridecaene
SMILESc1ccc(-c2cc3c4c(c2)N(c2ccccc2)c2cc5ccccc5cc2B4Oc2c-3ccc3ccccc23)cc1
InChIInChI=1S/C38H24BNO/c1-3-11-25(12-4-1)29-21-33-32-20-19-26-13-9-10-18-31(26)38(32)41-39-34-22-27-14-7-8-15-28(27)23-35(34)40(36(24-29)37(33)39)30-16-5-2-6-17-30/h1-24H
InChIKeyWOHCGKSXINLRMB-UHFFFAOYSA-N
XLogP8.61
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.43
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12,15-diphenyl-28-oxa-12-aza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.018,27.021,26]nonacosa-2,4,6,8,10,13,15,17(29),18(27),19,21,23,25-tridecaene with MolForge

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Related Compounds

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
19-anthracen-2-yl-16,22-bis(4-phenylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
CID 170670236
19-anthracen-2-yl-16,22-bis(4-phenylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene
CID 170670400
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
15-[2,6-bis(3,5-diphenylphenyl)-4-pyridinyl]-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene
CID 169073200
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
19-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(3,5-diphenylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
CID 169073235
19-(9,9-dimethylfluoren-2-yl)-16,22-bis(4-phenylphenyl)-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 170670229
16,22-bis(4-phenylphenyl)-19-(9,9'-spirobi[fluorene]-3-yl)-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 170670452
19-dibenzofuran-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 170670314
16,22-diphenyl-19-(9,9'-spirobi[fluorene]-3-yl)-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 170670193
12,18-bis(3,5-diphenylphenyl)-15-pyridin-4-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene
CID 169073093

Frequently Asked Questions

What is the IUPAC name of 12,15-diphenyl-28-oxa-12-aza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.018,27.021,26]nonacosa-2,4,6,8,10,13,15,17(29),18(27),19,21,23,25-tridecaene?
The IUPAC name of 12,15-diphenyl-28-oxa-12-aza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.018,27.021,26]nonacosa-2,4,6,8,10,13,15,17(29),18(27),19,21,23,25-tridecaene (CID 170541047) is 12,15-diphenyl-28-oxa-12-aza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.018,27.021,26]nonacosa-2,4,6,8,10,13,15,17(29),18(27),19,21,23,25-tridecaene.
What is the SMILES notation for 12,15-diphenyl-28-oxa-12-aza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.018,27.021,26]nonacosa-2,4,6,8,10,13,15,17(29),18(27),19,21,23,25-tridecaene?
The canonical SMILES for 12,15-diphenyl-28-oxa-12-aza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.018,27.021,26]nonacosa-2,4,6,8,10,13,15,17(29),18(27),19,21,23,25-tridecaene is c1ccc(-c2cc3c4c(c2)N(c2ccccc2)c2cc5ccccc5cc2B4Oc2c-3ccc3ccccc23)cc1.
What is the InChIKey of 12,15-diphenyl-28-oxa-12-aza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.018,27.021,26]nonacosa-2,4,6,8,10,13,15,17(29),18(27),19,21,23,25-tridecaene?
The InChIKey is WOHCGKSXINLRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24BNO/c1-3-11-25(12-4-1)29-21-33-32-20-19-26-13-9-10-18-31(26)38(32)41-39-34-22-27-14-7-8-15-28(27)23-35(34)40(36(24-29)37(33)39)30-16-5-2-6-17-30/h1-24H.
What are the key properties of 12,15-diphenyl-28-oxa-12-aza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.018,27.021,26]nonacosa-2,4,6,8,10,13,15,17(29),18(27),19,21,23,25-tridecaene?
12,15-diphenyl-28-oxa-12-aza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.018,27.021,26]nonacosa-2,4,6,8,10,13,15,17(29),18(27),19,21,23,25-tridecaene has a molecular weight of 521.43 g/mol, XLogP of 8.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,15-diphenyl-28-oxa-12-aza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.018,27.021,26]nonacosa-2,4,6,8,10,13,15,17(29),18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 170541047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).