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-octadeuteriocarbazol-9-yl)-24,30-bis(2,3,4,5,6-pentadeuteriophenyl)-34-oxa-20-selena-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

C102H81B2N3OSe — CID 177068973

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-octadeuteriocarbazol-9-yl)-24,30-bis(2,3,4,5,6-pentadeuteriophenyl)-34-oxa-20-selena-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-octadeuteriocarbazol-9-yl)-24,30-bis(2,3,4,5,6-pentadeuteriophenyl)-34-oxa-20-selena-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 177068973) has the molecular formula C102H81B2N3OSe and a molecular weight of 1493.54 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-octadeuteriocarbazol-9-yl)-24,30-bis(2,3,4,5,6-pentadeuteriophenyl)-34-oxa-20-selena-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-octadeuteriocarbazol-9-yl)-24,30-bis(2,3,4,5,6-pentadeuteriophenyl)-34-oxa-20-selena-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: 177068973
• Molecular Formula: C102H81B2N3OSe
• Molecular Weight: 1493.54 g/mol
• Exact Mass: 1493.75
• 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-octadeuteriocarbazol-9-yl)-24,30-bis(2,3,4,5,6-pentadeuteriophenyl)-34-oxa-20-selena-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]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])B2c4c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c([2H])c4[Se]c4c([2H])c5c(c(c42)O3)B2c3c(cc(C(C)(C)C)cc3N5c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c([2H])c32)c([2H])c1[2H]
• InChI: InChI=1S/C102H81B2N3OSe/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)108-91-52-48-70(64-32-16-10-17-33-64)54-83(91)103(96)84-55-71(49-53-92(84)109-93)65-34-18-11-19-35-65/h10-63H,1-9H3/i10D,11D,16D,17D,18D,19D,28D,29D,30D,31D,32D,33D,34D,35D,44D,45D,46D,47D,48D,49D,50D,51D,52D,53D,54D,55D,62D,63D
• InChIKey: QMBKXGRDSAEVGZ-GLZCPOARSA-N
• XLogP: 21.35
• TPSA: 20.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1493.54
LogP ≤ 5	21.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-octadeuteriocarbazol-9-yl)-24,30-bis(2,3,4,5,6-pentadeuteriophenyl)-34-oxa-20-selena-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-octadeuteriocarbazol-9-yl)-24,30-bis(2,3,4,5,6-pentadeuteriophenyl)-34-oxa-20-selena-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 177068973) 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-octadeuteriocarbazol-9-yl)-24,30-bis(2,3,4,5,6-pentadeuteriophenyl)-34-oxa-20-selena-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-octadeuteriocarbazol-9-yl)-24,30-bis(2,3,4,5,6-pentadeuteriophenyl)-34-oxa-20-selena-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-octadeuteriocarbazol-9-yl)-24,30-bis(2,3,4,5,6-pentadeuteriophenyl)-34-oxa-20-selena-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]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])B2c4c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c([2H])c4[Se]c4c([2H])c5c(c(c42)O3)B2c3c(cc(C(C)(C)C)cc3N5c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c([2H])c32)c([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-octadeuteriocarbazol-9-yl)-24,30-bis(2,3,4,5,6-pentadeuteriophenyl)-34-oxa-20-selena-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 QMBKXGRDSAEVGZ-GLZCPOARSA-N. The full InChI is InChI=1S/C102H81B2N3OSe/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)108-91-52-48-70(64-32-16-10-17-33-64)54-83(91)103(96)84-55-71(49-53-92(84)109-93)65-34-18-11-19-35-65/h10-63H,1-9H3/i10D,11D,16D,17D,18D,19D,28D,29D,30D,31D,32D,33D,34D,35D,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-octadeuteriocarbazol-9-yl)-24,30-bis(2,3,4,5,6-pentadeuteriophenyl)-34-oxa-20-selena-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-octadeuteriocarbazol-9-yl)-24,30-bis(2,3,4,5,6-pentadeuteriophenyl)-34-oxa-20-selena-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 1493.54 g/mol, XLogP of 21.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 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-octadeuteriocarbazol-9-yl)-24,30-bis(2,3,4,5,6-pentadeuteriophenyl)-34-oxa-20-selena-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 177068973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).