10-[2,6-bis(3-phenylphenyl)phenyl]-13-tert-butyl-31-carbazol-9-yl-16-(2,6-diphenylphenyl)-7,23-diphenyl-22-(3-phenylphenyl)-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21(26),22,24,28(33),29,31-pentadecaene

C118H81B2N3O2 — CID 177276033

About 10-[2,6-bis(3-phenylphenyl)phenyl]-13-tert-butyl-31-carbazol-9-yl-16-(2,6-diphenylphenyl)-7,23-diphenyl-22-(3-phenylphenyl)-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21(26),22,24,28(33),29,31-pentadecaene

10-[2,6-bis(3-phenylphenyl)phenyl]-13-tert-butyl-31-carbazol-9-yl-16-(2,6-diphenylphenyl)-7,23-diphenyl-22-(3-phenylphenyl)-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21(26),22,24,28(33),29,31-pentadecaene (PubChem CID 177276033) has the molecular formula C118H81B2N3O2 and a molecular weight of 1594.59 g/mol. Its IUPAC name is 10-[2,6-bis(3-phenylphenyl)phenyl]-13-tert-butyl-31-carbazol-9-yl-16-(2,6-diphenylphenyl)-7,23-diphenyl-22-(3-phenylphenyl)-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21(26),22,24,28(33),29,31-pentadecaene.

Molecular Properties

• Compound Name: 10-[2,6-bis(3-phenylphenyl)phenyl]-13-tert-butyl-31-carbazol-9-yl-16-(2,6-diphenylphenyl)-7,23-diphenyl-22-(3-phenylphenyl)-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21(26),22,24,28(33),29,31-pentadecaene
• PubChem CID: 177276033
• Molecular Formula: C118H81B2N3O2
• Molecular Weight: 1594.59 g/mol
• Exact Mass: 1593.65
• IUPAC Name: 10-[2,6-bis(3-phenylphenyl)phenyl]-13-tert-butyl-31-carbazol-9-yl-16-(2,6-diphenylphenyl)-7,23-diphenyl-22-(3-phenylphenyl)-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21(26),22,24,28(33),29,31-pentadecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1cc4c5c(c1B3c1ccc(-c3ccccc3)cc1N2c1c(-c2cccc(-c3ccccc3)c2)cccc1-c1cccc(-c2ccccc2)c1)Oc1cc(-n2c3ccccc3c3ccccc32)ccc1B5c1ccc(-c2ccccc2)c(-c2cccc(-c3ccccc3)c2)c1O4
• InChI: InChI=1S/C118H81B2N3O2/c1-118(2,3)90-72-105-111-106(73-90)123(114-93(81-44-21-9-22-45-81)56-32-57-94(114)82-46-23-10-24-47-82)107-75-109-113-117(112(107)120(111)99-65-62-86(79-40-17-7-18-41-79)71-104(99)122(105)115-95(87-51-29-48-83(68-87)76-34-11-4-12-35-76)58-33-59-96(115)88-52-30-49-84(69-88)77-36-13-5-14-37-77)124-108-74-91(121-102-60-27-25-54-97(102)98-55-26-28-61-103(98)121)63-66-100(108)119(113)101-67-64-92(80-42-19-8-20-43-80)110(116(101)125-109)89-53-31-50-85(70-89)78-38-15-6-16-39-78/h4-75H,1-3H3
• InChIKey: AKLCYCUMNMHPJU-UHFFFAOYSA-N
• XLogP: 27.56
• TPSA: 29.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1594.59
LogP ≤ 5	27.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[2,6-bis(3-phenylphenyl)phenyl]-13-tert-butyl-31-carbazol-9-yl-16-(2,6-diphenylphenyl)-7,23-diphenyl-22-(3-phenylphenyl)-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21(26),22,24,28(33),29,31-pentadecaene?

The IUPAC name of 10-[2,6-bis(3-phenylphenyl)phenyl]-13-tert-butyl-31-carbazol-9-yl-16-(2,6-diphenylphenyl)-7,23-diphenyl-22-(3-phenylphenyl)-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21(26),22,24,28(33),29,31-pentadecaene (CID 177276033) is 10-[2,6-bis(3-phenylphenyl)phenyl]-13-tert-butyl-31-carbazol-9-yl-16-(2,6-diphenylphenyl)-7,23-diphenyl-22-(3-phenylphenyl)-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21(26),22,24,28(33),29,31-pentadecaene.

What is the SMILES notation for 10-[2,6-bis(3-phenylphenyl)phenyl]-13-tert-butyl-31-carbazol-9-yl-16-(2,6-diphenylphenyl)-7,23-diphenyl-22-(3-phenylphenyl)-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21(26),22,24,28(33),29,31-pentadecaene?

The canonical SMILES for 10-[2,6-bis(3-phenylphenyl)phenyl]-13-tert-butyl-31-carbazol-9-yl-16-(2,6-diphenylphenyl)-7,23-diphenyl-22-(3-phenylphenyl)-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21(26),22,24,28(33),29,31-pentadecaene is CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1cc4c5c(c1B3c1ccc(-c3ccccc3)cc1N2c1c(-c2cccc(-c3ccccc3)c2)cccc1-c1cccc(-c2ccccc2)c1)Oc1cc(-n2c3ccccc3c3ccccc32)ccc1B5c1ccc(-c2ccccc2)c(-c2cccc(-c3ccccc3)c2)c1O4.

What is the InChIKey of 10-[2,6-bis(3-phenylphenyl)phenyl]-13-tert-butyl-31-carbazol-9-yl-16-(2,6-diphenylphenyl)-7,23-diphenyl-22-(3-phenylphenyl)-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21(26),22,24,28(33),29,31-pentadecaene?

The InChIKey is AKLCYCUMNMHPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H81B2N3O2/c1-118(2,3)90-72-105-111-106(73-90)123(114-93(81-44-21-9-22-45-81)56-32-57-94(114)82-46-23-10-24-47-82)107-75-109-113-117(112(107)120(111)99-65-62-86(79-40-17-7-18-41-79)71-104(99)122(105)115-95(87-51-29-48-83(68-87)76-34-11-4-12-35-76)58-33-59-96(115)88-52-30-49-84(69-88)77-36-13-5-14-37-77)124-108-74-91(121-102-60-27-25-54-97(102)98-55-26-28-61-103(98)121)63-66-100(108)119(113)101-67-64-92(80-42-19-8-20-43-80)110(116(101)125-109)89-53-31-50-85(70-89)78-38-15-6-16-39-78/h4-75H,1-3H3.

What are the key properties of 10-[2,6-bis(3-phenylphenyl)phenyl]-13-tert-butyl-31-carbazol-9-yl-16-(2,6-diphenylphenyl)-7,23-diphenyl-22-(3-phenylphenyl)-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21(26),22,24,28(33),29,31-pentadecaene?

10-[2,6-bis(3-phenylphenyl)phenyl]-13-tert-butyl-31-carbazol-9-yl-16-(2,6-diphenylphenyl)-7,23-diphenyl-22-(3-phenylphenyl)-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21(26),22,24,28(33),29,31-pentadecaene has a molecular weight of 1594.59 g/mol, XLogP of 27.56, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2,6-bis(3-phenylphenyl)phenyl]-13-tert-butyl-31-carbazol-9-yl-16-(2,6-diphenylphenyl)-7,23-diphenyl-22-(3-phenylphenyl)-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21(26),22,24,28(33),29,31-pentadecaene is sourced from PubChem (CID 177276033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).