7-tert-butyl-11,17-bis(4-tert-butylphenyl)-14-carbazol-9-ylspiro[3-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.020,25]hentriaconta-2(10),4(9),5,7,12,14,16(31),18(30),19(27),20,22,24,28-tridecaene-26,9'-xanthene]

C75H62BN3OS — CID 176650784

About 7-tert-butyl-11,17-bis(4-tert-butylphenyl)-14-carbazol-9-ylspiro[3-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.020,25]hentriaconta-2(10),4(9),5,7,12,14,16(31),18(30),19(27),20,22,24,28-tridecaene-26,9'-xanthene]

7-tert-butyl-11,17-bis(4-tert-butylphenyl)-14-carbazol-9-ylspiro[3-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.020,25]hentriaconta-2(10),4(9),5,7,12,14,16(31),18(30),19(27),20,22,24,28-tridecaene-26,9'-xanthene] (PubChem CID 176650784) has the molecular formula C75H62BN3OS and a molecular weight of 1064.22 g/mol. Its IUPAC name is 7-tert-butyl-11,17-bis(4-tert-butylphenyl)-14-carbazol-9-ylspiro[3-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.020,25]hentriaconta-2(10),4(9),5,7,12,14,16(31),18(30),19(27),20,22,24,28-tridecaene-26,9'-xanthene].

Molecular Properties

• Compound Name: 7-tert-butyl-11,17-bis(4-tert-butylphenyl)-14-carbazol-9-ylspiro[3-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.020,25]hentriaconta-2(10),4(9),5,7,12,14,16(31),18(30),19(27),20,22,24,28-tridecaene-26,9'-xanthene]
• PubChem CID: 176650784
• Molecular Formula: C75H62BN3OS
• Molecular Weight: 1064.22 g/mol
• Exact Mass: 1063.47
• IUPAC Name: 7-tert-butyl-11,17-bis(4-tert-butylphenyl)-14-carbazol-9-ylspiro[3-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.020,25]hentriaconta-2(10),4(9),5,7,12,14,16(31),18(30),19(27),20,22,24,28-tridecaene-26,9'-xanthene]
• SMILES: CC(C)(C)c1ccc(N2c3cc(-n4c5ccccc5c5ccccc54)cc4c3B(c3ccc5c(c32)-c2ccccc2C52c3ccccc3Oc3ccccc32)c2sc3ccc(C(C)(C)C)cc3c2N4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C75H62BN3OS/c1-72(2,3)45-30-35-48(36-31-45)78-62-43-50(77-60-26-16-11-20-51(60)52-21-12-17-27-61(52)77)44-63-68(62)76(71-69(78)54-42-47(74(7,8)9)34-41-66(54)81-71)59-40-39-58-67(70(59)79(63)49-37-32-46(33-38-49)73(4,5)6)53-22-10-13-23-55(53)75(58)56-24-14-18-28-64(56)80-65-29-19-15-25-57(65)75/h10-44H,1-9H3
• InChIKey: JWKYMJJIFAJCSG-UHFFFAOYSA-N
• XLogP: 18.44
• TPSA: 20.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1064.22
LogP ≤ 5	18.44
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 7-tert-butyl-11,17-bis(4-tert-butylphenyl)-14-carbazol-9-ylspiro[3-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.020,25]hentriaconta-2(10),4(9),5,7,12,14,16(31),18(30),19(27),20,22,24,28-tridecaene-26,9'-xanthene]?

The IUPAC name of 7-tert-butyl-11,17-bis(4-tert-butylphenyl)-14-carbazol-9-ylspiro[3-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.020,25]hentriaconta-2(10),4(9),5,7,12,14,16(31),18(30),19(27),20,22,24,28-tridecaene-26,9'-xanthene] (CID 176650784) is 7-tert-butyl-11,17-bis(4-tert-butylphenyl)-14-carbazol-9-ylspiro[3-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.020,25]hentriaconta-2(10),4(9),5,7,12,14,16(31),18(30),19(27),20,22,24,28-tridecaene-26,9'-xanthene].

What is the SMILES notation for 7-tert-butyl-11,17-bis(4-tert-butylphenyl)-14-carbazol-9-ylspiro[3-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.020,25]hentriaconta-2(10),4(9),5,7,12,14,16(31),18(30),19(27),20,22,24,28-tridecaene-26,9'-xanthene]?

The canonical SMILES for 7-tert-butyl-11,17-bis(4-tert-butylphenyl)-14-carbazol-9-ylspiro[3-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.020,25]hentriaconta-2(10),4(9),5,7,12,14,16(31),18(30),19(27),20,22,24,28-tridecaene-26,9'-xanthene] is CC(C)(C)c1ccc(N2c3cc(-n4c5ccccc5c5ccccc54)cc4c3B(c3ccc5c(c32)-c2ccccc2C52c3ccccc3Oc3ccccc32)c2sc3ccc(C(C)(C)C)cc3c2N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 7-tert-butyl-11,17-bis(4-tert-butylphenyl)-14-carbazol-9-ylspiro[3-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.020,25]hentriaconta-2(10),4(9),5,7,12,14,16(31),18(30),19(27),20,22,24,28-tridecaene-26,9'-xanthene]?

The InChIKey is JWKYMJJIFAJCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H62BN3OS/c1-72(2,3)45-30-35-48(36-31-45)78-62-43-50(77-60-26-16-11-20-51(60)52-21-12-17-27-61(52)77)44-63-68(62)76(71-69(78)54-42-47(74(7,8)9)34-41-66(54)81-71)59-40-39-58-67(70(59)79(63)49-37-32-46(33-38-49)73(4,5)6)53-22-10-13-23-55(53)75(58)56-24-14-18-28-64(56)80-65-29-19-15-25-57(65)75/h10-44H,1-9H3.

What are the key properties of 7-tert-butyl-11,17-bis(4-tert-butylphenyl)-14-carbazol-9-ylspiro[3-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.020,25]hentriaconta-2(10),4(9),5,7,12,14,16(31),18(30),19(27),20,22,24,28-tridecaene-26,9'-xanthene]?

7-tert-butyl-11,17-bis(4-tert-butylphenyl)-14-carbazol-9-ylspiro[3-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.020,25]hentriaconta-2(10),4(9),5,7,12,14,16(31),18(30),19(27),20,22,24,28-tridecaene-26,9'-xanthene] has a molecular weight of 1064.22 g/mol, XLogP of 18.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-11,17-bis(4-tert-butylphenyl)-14-carbazol-9-ylspiro[3-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.020,25]hentriaconta-2(10),4(9),5,7,12,14,16(31),18(30),19(27),20,22,24,28-tridecaene-26,9'-xanthene] is sourced from PubChem (CID 176650784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).