13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,22,23,25,29,31,32-decadeuterio-7-(1,2,3,4,5,6,7,8-octadeuterio-4a,9a-dihydrocarbazol-9-yl)-24,30-diphenyl-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

C102H83B2N3O2 — CID 176831841

About 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,22,23,25,29,31,32-decadeuterio-7-(1,2,3,4,5,6,7,8-octadeuterio-4a,9a-dihydrocarbazol-9-yl)-24,30-diphenyl-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

13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,22,23,25,29,31,32-decadeuterio-7-(1,2,3,4,5,6,7,8-octadeuterio-4a,9a-dihydrocarbazol-9-yl)-24,30-diphenyl-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 176831841) has the molecular formula C102H83B2N3O2 and a molecular weight of 1422.54 g/mol. Its IUPAC name is 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,22,23,25,29,31,32-decadeuterio-7-(1,2,3,4,5,6,7,8-octadeuterio-4a,9a-dihydrocarbazol-9-yl)-24,30-diphenyl-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: 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,22,23,25,29,31,32-decadeuterio-7-(1,2,3,4,5,6,7,8-octadeuterio-4a,9a-dihydrocarbazol-9-yl)-24,30-diphenyl-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: 176831841
• Molecular Formula: C102H83B2N3O2
• Molecular Weight: 1422.54 g/mol
• Exact Mass: 1421.78
• IUPAC Name: 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,22,23,25,29,31,32-decadeuterio-7-(1,2,3,4,5,6,7,8-octadeuterio-4a,9a-dihydrocarbazol-9-yl)-24,30-diphenyl-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: [2H]C1=C([2H])C2c3c([2H])c([2H])c([2H])c([2H])c3N(c3c([2H])c([2H])c4c(c3[2H])N(c3c(-c5ccccc5)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(C(C)(C)C)cc5c3B4c3c4c6c(c([2H])c3N5c3c(-c5ccccc5)cc(C(C)(C)C)cc3-c3ccccc3)Oc3c([2H])c([2H])c(-c5ccccc5)c([2H])c3B6c3c([2H])c(-c5ccccc5)c([2H])c([2H])c3O4)C2C([2H])=C1[2H]
• InChI: InChI=1S/C102H83B2N3O2/c1-100(2,3)72-56-78(66-36-20-12-21-37-66)97(79(57-72)67-38-22-13-23-39-67)106-87-62-75(105-85-46-30-28-44-76(85)77-45-29-31-47-86(77)105)50-51-82(87)104-94-88(106)60-74(102(7,8)9)61-89(94)107(98-80(68-40-24-14-25-41-68)58-73(101(4,5)6)59-81(98)69-42-26-15-27-43-69)90-63-93-96-99(95(90)104)109-92-53-49-71(65-34-18-11-19-35-65)55-84(92)103(96)83-54-70(48-52-91(83)108-93)64-32-16-10-17-33-64/h10-63,76,85H,1-9H3/i28D,29D,30D,31D,44D,45D,46D,47D,48D,49D,50D,51D,52D,53D,54D,55D,62D,63D
• InChIKey: UDPJPCVYDQOPME-GKMHAEBDSA-N
• XLogP: 23.12
• TPSA: 28.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1422.54
LogP ≤ 5	23.12
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 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,22,23,25,29,31,32-decadeuterio-7-(1,2,3,4,5,6,7,8-octadeuterio-4a,9a-dihydrocarbazol-9-yl)-24,30-diphenyl-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 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,22,23,25,29,31,32-decadeuterio-7-(1,2,3,4,5,6,7,8-octadeuterio-4a,9a-dihydrocarbazol-9-yl)-24,30-diphenyl-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 176831841) is 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,22,23,25,29,31,32-decadeuterio-7-(1,2,3,4,5,6,7,8-octadeuterio-4a,9a-dihydrocarbazol-9-yl)-24,30-diphenyl-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 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,22,23,25,29,31,32-decadeuterio-7-(1,2,3,4,5,6,7,8-octadeuterio-4a,9a-dihydrocarbazol-9-yl)-24,30-diphenyl-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 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,22,23,25,29,31,32-decadeuterio-7-(1,2,3,4,5,6,7,8-octadeuterio-4a,9a-dihydrocarbazol-9-yl)-24,30-diphenyl-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 [2H]C1=C([2H])C2c3c([2H])c([2H])c([2H])c([2H])c3N(c3c([2H])c([2H])c4c(c3[2H])N(c3c(-c5ccccc5)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(C(C)(C)C)cc5c3B4c3c4c6c(c([2H])c3N5c3c(-c5ccccc5)cc(C(C)(C)C)cc3-c3ccccc3)Oc3c([2H])c([2H])c(-c5ccccc5)c([2H])c3B6c3c([2H])c(-c5ccccc5)c([2H])c([2H])c3O4)C2C([2H])=C1[2H].

What is the InChIKey of 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,22,23,25,29,31,32-decadeuterio-7-(1,2,3,4,5,6,7,8-octadeuterio-4a,9a-dihydrocarbazol-9-yl)-24,30-diphenyl-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 UDPJPCVYDQOPME-GKMHAEBDSA-N. The full InChI is InChI=1S/C102H83B2N3O2/c1-100(2,3)72-56-78(66-36-20-12-21-37-66)97(79(57-72)67-38-22-13-23-39-67)106-87-62-75(105-85-46-30-28-44-76(85)77-45-29-31-47-86(77)105)50-51-82(87)104-94-88(106)60-74(102(7,8)9)61-89(94)107(98-80(68-40-24-14-25-41-68)58-73(101(4,5)6)59-81(98)69-42-26-15-27-43-69)90-63-93-96-99(95(90)104)109-92-53-49-71(65-34-18-11-19-35-65)55-84(92)103(96)83-54-70(48-52-91(83)108-93)64-32-16-10-17-33-64/h10-63,76,85H,1-9H3/i28D,29D,30D,31D,44D,45D,46D,47D,48D,49D,50D,51D,52D,53D,54D,55D,62D,63D.

What are the key properties of 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,22,23,25,29,31,32-decadeuterio-7-(1,2,3,4,5,6,7,8-octadeuterio-4a,9a-dihydrocarbazol-9-yl)-24,30-diphenyl-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?

13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,22,23,25,29,31,32-decadeuterio-7-(1,2,3,4,5,6,7,8-octadeuterio-4a,9a-dihydrocarbazol-9-yl)-24,30-diphenyl-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 1422.54 g/mol, XLogP of 23.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,22,23,25,29,31,32-decadeuterio-7-(1,2,3,4,5,6,7,8-octadeuterio-4a,9a-dihydrocarbazol-9-yl)-24,30-diphenyl-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 176831841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).