15,25-di(indol-1-yl)-12,18-diphenyl-28-(4-phenylphenyl)-22-oxa-36-thia-12,18,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene

C72H45B2N5OS — CID 169046010

About 15,25-di(indol-1-yl)-12,18-diphenyl-28-(4-phenylphenyl)-22-oxa-36-thia-12,18,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene

15,25-di(indol-1-yl)-12,18-diphenyl-28-(4-phenylphenyl)-22-oxa-36-thia-12,18,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene (PubChem CID 169046010) has the molecular formula C72H45B2N5OS and a molecular weight of 1049.88 g/mol. Its IUPAC name is 15,25-di(indol-1-yl)-12,18-diphenyl-28-(4-phenylphenyl)-22-oxa-36-thia-12,18,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene.

Molecular Properties

• Compound Name: 15,25-di(indol-1-yl)-12,18-diphenyl-28-(4-phenylphenyl)-22-oxa-36-thia-12,18,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene
• PubChem CID: 169046010
• Molecular Formula: C72H45B2N5OS
• Molecular Weight: 1049.88 g/mol
• Exact Mass: 1049.35
• IUPAC Name: 15,25-di(indol-1-yl)-12,18-diphenyl-28-(4-phenylphenyl)-22-oxa-36-thia-12,18,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene
• SMILES: c1ccc(-c2ccc(N3c4cc(-n5ccc6ccccc65)cc5c4B(c4cc6c(cc4O5)N(c4ccccc4)c4cc(-n5ccc7ccccc75)cc5c4B6c4ccccc4N5c4ccccc4)c4sc5ccccc5c43)cc2)cc1
• InChI: InChI=1S/C72H45B2N5OS/c1-4-18-46(19-5-1)47-32-34-52(35-33-47)79-65-42-54(76-39-37-49-21-11-15-29-60(49)76)43-67-70(65)74(72-71(79)55-26-12-17-31-68(55)81-72)58-44-57-62(45-66(58)80-67)78(51-24-8-3-9-25-51)64-41-53(75-38-36-48-20-10-14-28-59(48)75)40-63-69(64)73(57)56-27-13-16-30-61(56)77(63)50-22-6-2-7-23-50/h1-45H
• InChIKey: VERQQWPGCONGAJ-UHFFFAOYSA-N
• XLogP: 14.94
• TPSA: 28.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.88
LogP ≤ 5	14.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15,25-di(indol-1-yl)-12,18-diphenyl-28-(4-phenylphenyl)-22-oxa-36-thia-12,18,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene?

The IUPAC name of 15,25-di(indol-1-yl)-12,18-diphenyl-28-(4-phenylphenyl)-22-oxa-36-thia-12,18,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene (CID 169046010) is 15,25-di(indol-1-yl)-12,18-diphenyl-28-(4-phenylphenyl)-22-oxa-36-thia-12,18,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene.

What is the SMILES notation for 15,25-di(indol-1-yl)-12,18-diphenyl-28-(4-phenylphenyl)-22-oxa-36-thia-12,18,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene?

The canonical SMILES for 15,25-di(indol-1-yl)-12,18-diphenyl-28-(4-phenylphenyl)-22-oxa-36-thia-12,18,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene is c1ccc(-c2ccc(N3c4cc(-n5ccc6ccccc65)cc5c4B(c4cc6c(cc4O5)N(c4ccccc4)c4cc(-n5ccc7ccccc75)cc5c4B6c4ccccc4N5c4ccccc4)c4sc5ccccc5c43)cc2)cc1.

What is the InChIKey of 15,25-di(indol-1-yl)-12,18-diphenyl-28-(4-phenylphenyl)-22-oxa-36-thia-12,18,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene?

The InChIKey is VERQQWPGCONGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H45B2N5OS/c1-4-18-46(19-5-1)47-32-34-52(35-33-47)79-65-42-54(76-39-37-49-21-11-15-29-60(49)76)43-67-70(65)74(72-71(79)55-26-12-17-31-68(55)81-72)58-44-57-62(45-66(58)80-67)78(51-24-8-3-9-25-51)64-41-53(75-38-36-48-20-10-14-28-59(48)75)40-63-69(64)73(57)56-27-13-16-30-61(56)77(63)50-22-6-2-7-23-50/h1-45H.

What are the key properties of 15,25-di(indol-1-yl)-12,18-diphenyl-28-(4-phenylphenyl)-22-oxa-36-thia-12,18,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene?

15,25-di(indol-1-yl)-12,18-diphenyl-28-(4-phenylphenyl)-22-oxa-36-thia-12,18,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene has a molecular weight of 1049.88 g/mol, XLogP of 14.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 15,25-di(indol-1-yl)-12,18-diphenyl-28-(4-phenylphenyl)-22-oxa-36-thia-12,18,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene is sourced from PubChem (CID 169046010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).