13,34-bis[2,6-bis(3-tert-butylphenyl)phenyl]-17-carbazol-9-yl-3,24-dithia-13,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.021,33.023,31.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,21,23(31),25,27,29,32-pentadecaene

C94H80BN3S2 — CID 176851255

About 13,34-bis[2,6-bis(3-tert-butylphenyl)phenyl]-17-carbazol-9-yl-3,24-dithia-13,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.021,33.023,31.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,21,23(31),25,27,29,32-pentadecaene

13,34-bis[2,6-bis(3-tert-butylphenyl)phenyl]-17-carbazol-9-yl-3,24-dithia-13,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.021,33.023,31.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,21,23(31),25,27,29,32-pentadecaene (PubChem CID 176851255) has the molecular formula C94H80BN3S2 and a molecular weight of 1326.64 g/mol. Its IUPAC name is 13,34-bis[2,6-bis(3-tert-butylphenyl)phenyl]-17-carbazol-9-yl-3,24-dithia-13,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.021,33.023,31.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,21,23(31),25,27,29,32-pentadecaene.

Molecular Properties

• Compound Name: 13,34-bis[2,6-bis(3-tert-butylphenyl)phenyl]-17-carbazol-9-yl-3,24-dithia-13,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.021,33.023,31.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,21,23(31),25,27,29,32-pentadecaene
• PubChem CID: 176851255
• Molecular Formula: C94H80BN3S2
• Molecular Weight: 1326.64 g/mol
• Exact Mass: 1325.59
• IUPAC Name: 13,34-bis[2,6-bis(3-tert-butylphenyl)phenyl]-17-carbazol-9-yl-3,24-dithia-13,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.021,33.023,31.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,21,23(31),25,27,29,32-pentadecaene
• SMILES: CC(C)(C)c1cccc(-c2cccc(-c3cccc(C(C)(C)C)c3)c2N2c3ccc(-n4c5ccccc5c5ccccc54)cc3B3c4cc5sc6ccccc6c5cc4N(c4c(-c5cccc(C(C)(C)C)c5)cccc4-c4cccc(C(C)(C)C)c4)c4c3c2cc2c4sc3ccccc32)c1
• InChI: InChI=1S/C94H80BN3S2/c1-91(2,3)61-31-21-27-57(49-61)66-39-25-40-67(58-28-22-32-62(50-58)92(4,5)6)87(66)97-80-48-47-65(96-78-43-17-13-35-70(78)71-36-14-18-44-79(71)96)53-76(80)95-77-56-85-74(72-37-15-19-45-83(72)99-85)54-81(77)98(89-86(95)82(97)55-75-73-38-16-20-46-84(73)100-90(75)89)88-68(59-29-23-33-63(51-59)93(7,8)9)41-26-42-69(88)60-30-24-34-64(52-60)94(10,11)12/h13-56H,1-12H3
• InChIKey: RFERTPJLQMKFCY-UHFFFAOYSA-N
• XLogP: 25.46
• TPSA: 11.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1326.64
LogP ≤ 5	25.46
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 13,34-bis[2,6-bis(3-tert-butylphenyl)phenyl]-17-carbazol-9-yl-3,24-dithia-13,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.021,33.023,31.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,21,23(31),25,27,29,32-pentadecaene?

The IUPAC name of 13,34-bis[2,6-bis(3-tert-butylphenyl)phenyl]-17-carbazol-9-yl-3,24-dithia-13,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.021,33.023,31.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,21,23(31),25,27,29,32-pentadecaene (CID 176851255) is 13,34-bis[2,6-bis(3-tert-butylphenyl)phenyl]-17-carbazol-9-yl-3,24-dithia-13,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.021,33.023,31.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,21,23(31),25,27,29,32-pentadecaene.

What is the SMILES notation for 13,34-bis[2,6-bis(3-tert-butylphenyl)phenyl]-17-carbazol-9-yl-3,24-dithia-13,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.021,33.023,31.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,21,23(31),25,27,29,32-pentadecaene?

The canonical SMILES for 13,34-bis[2,6-bis(3-tert-butylphenyl)phenyl]-17-carbazol-9-yl-3,24-dithia-13,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.021,33.023,31.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,21,23(31),25,27,29,32-pentadecaene is CC(C)(C)c1cccc(-c2cccc(-c3cccc(C(C)(C)C)c3)c2N2c3ccc(-n4c5ccccc5c5ccccc54)cc3B3c4cc5sc6ccccc6c5cc4N(c4c(-c5cccc(C(C)(C)C)c5)cccc4-c4cccc(C(C)(C)C)c4)c4c3c2cc2c4sc3ccccc32)c1.

What is the InChIKey of 13,34-bis[2,6-bis(3-tert-butylphenyl)phenyl]-17-carbazol-9-yl-3,24-dithia-13,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.021,33.023,31.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,21,23(31),25,27,29,32-pentadecaene?

The InChIKey is RFERTPJLQMKFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H80BN3S2/c1-91(2,3)61-31-21-27-57(49-61)66-39-25-40-67(58-28-22-32-62(50-58)92(4,5)6)87(66)97-80-48-47-65(96-78-43-17-13-35-70(78)71-36-14-18-44-79(71)96)53-76(80)95-77-56-85-74(72-37-15-19-45-83(72)99-85)54-81(77)98(89-86(95)82(97)55-75-73-38-16-20-46-84(73)100-90(75)89)88-68(59-29-23-33-63(51-59)93(7,8)9)41-26-42-69(88)60-30-24-34-64(52-60)94(10,11)12/h13-56H,1-12H3.

What are the key properties of 13,34-bis[2,6-bis(3-tert-butylphenyl)phenyl]-17-carbazol-9-yl-3,24-dithia-13,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.021,33.023,31.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,21,23(31),25,27,29,32-pentadecaene?

13,34-bis[2,6-bis(3-tert-butylphenyl)phenyl]-17-carbazol-9-yl-3,24-dithia-13,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.021,33.023,31.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,21,23(31),25,27,29,32-pentadecaene has a molecular weight of 1326.64 g/mol, XLogP of 25.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13,34-bis[2,6-bis(3-tert-butylphenyl)phenyl]-17-carbazol-9-yl-3,24-dithia-13,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.021,33.023,31.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,21,23(31),25,27,29,32-pentadecaene is sourced from PubChem (CID 176851255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).