6-(4-tert-butylphenyl)-18,24-bis(3,6-ditert-butylcarbazol-9-yl)-21-(2,4,6-triphenylphenyl)-15-thia-6,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene

C98H89BN4S — CID 176600007

About 6-(4-tert-butylphenyl)-18,24-bis(3,6-ditert-butylcarbazol-9-yl)-21-(2,4,6-triphenylphenyl)-15-thia-6,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene

6-(4-tert-butylphenyl)-18,24-bis(3,6-ditert-butylcarbazol-9-yl)-21-(2,4,6-triphenylphenyl)-15-thia-6,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 176600007) has the molecular formula C98H89BN4S and a molecular weight of 1365.70 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)-18,24-bis(3,6-ditert-butylcarbazol-9-yl)-21-(2,4,6-triphenylphenyl)-15-thia-6,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 6-(4-tert-butylphenyl)-18,24-bis(3,6-ditert-butylcarbazol-9-yl)-21-(2,4,6-triphenylphenyl)-15-thia-6,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene
• PubChem CID: 176600007
• Molecular Formula: C98H89BN4S
• Molecular Weight: 1365.70 g/mol
• Exact Mass: 1364.69
• IUPAC Name: 6-(4-tert-butylphenyl)-18,24-bis(3,6-ditert-butylcarbazol-9-yl)-21-(2,4,6-triphenylphenyl)-15-thia-6,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene
• SMILES: CC(C)(C)c1ccc(-n2c3ccccc3c3c4c(ccc32)B2c3ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc3N(c3c(-c5ccccc5)cc(-c5ccccc5)cc3-c3ccccc3)c3cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc(c32)S4)cc1
• InChI: InChI=1S/C98H89BN4S/c1-94(2,3)64-35-41-69(42-36-64)100-81-34-26-25-33-72(81)90-86(100)50-45-80-93(90)104-89-59-71(102-84-48-39-67(97(10,11)12)55-77(84)78-56-68(98(13,14)15)40-49-85(78)102)58-88-91(89)99(80)79-44-43-70(101-82-46-37-65(95(4,5)6)53-75(82)76-54-66(96(7,8)9)38-47-83(76)101)57-87(79)103(88)92-73(61-29-21-17-22-30-61)51-63(60-27-19-16-20-28-60)52-74(92)62-31-23-18-24-32-62/h16-59H,1-15H3
• InChIKey: AYIOLVNVINOCPM-UHFFFAOYSA-N
• XLogP: 25.23
• TPSA: 18.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1365.70
LogP ≤ 5	25.23
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 6-(4-tert-butylphenyl)-18,24-bis(3,6-ditert-butylcarbazol-9-yl)-21-(2,4,6-triphenylphenyl)-15-thia-6,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

The IUPAC name of 6-(4-tert-butylphenyl)-18,24-bis(3,6-ditert-butylcarbazol-9-yl)-21-(2,4,6-triphenylphenyl)-15-thia-6,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene (CID 176600007) is 6-(4-tert-butylphenyl)-18,24-bis(3,6-ditert-butylcarbazol-9-yl)-21-(2,4,6-triphenylphenyl)-15-thia-6,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene.

What is the SMILES notation for 6-(4-tert-butylphenyl)-18,24-bis(3,6-ditert-butylcarbazol-9-yl)-21-(2,4,6-triphenylphenyl)-15-thia-6,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

The canonical SMILES for 6-(4-tert-butylphenyl)-18,24-bis(3,6-ditert-butylcarbazol-9-yl)-21-(2,4,6-triphenylphenyl)-15-thia-6,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene is CC(C)(C)c1ccc(-n2c3ccccc3c3c4c(ccc32)B2c3ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc3N(c3c(-c5ccccc5)cc(-c5ccccc5)cc3-c3ccccc3)c3cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc(c32)S4)cc1.

What is the InChIKey of 6-(4-tert-butylphenyl)-18,24-bis(3,6-ditert-butylcarbazol-9-yl)-21-(2,4,6-triphenylphenyl)-15-thia-6,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

The InChIKey is AYIOLVNVINOCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H89BN4S/c1-94(2,3)64-35-41-69(42-36-64)100-81-34-26-25-33-72(81)90-86(100)50-45-80-93(90)104-89-59-71(102-84-48-39-67(97(10,11)12)55-77(84)78-56-68(98(13,14)15)40-49-85(78)102)58-88-91(89)99(80)79-44-43-70(101-82-46-37-65(95(4,5)6)53-75(82)76-54-66(96(7,8)9)38-47-83(76)101)57-87(79)103(88)92-73(61-29-21-17-22-30-61)51-63(60-27-19-16-20-28-60)52-74(92)62-31-23-18-24-32-62/h16-59H,1-15H3.

What are the key properties of 6-(4-tert-butylphenyl)-18,24-bis(3,6-ditert-butylcarbazol-9-yl)-21-(2,4,6-triphenylphenyl)-15-thia-6,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

6-(4-tert-butylphenyl)-18,24-bis(3,6-ditert-butylcarbazol-9-yl)-21-(2,4,6-triphenylphenyl)-15-thia-6,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 1365.70 g/mol, XLogP of 25.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-tert-butylphenyl)-18,24-bis(3,6-ditert-butylcarbazol-9-yl)-21-(2,4,6-triphenylphenyl)-15-thia-6,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 176600007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).