18-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-21-(2,6-diphenylphenyl)-5,24-diphenyl-15-thia-5,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene

C70H50BN3S — CID 169030525

About 18-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-21-(2,6-diphenylphenyl)-5,24-diphenyl-15-thia-5,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene

18-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-21-(2,6-diphenylphenyl)-5,24-diphenyl-15-thia-5,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 169030525) has the molecular formula C70H50BN3S and a molecular weight of 980.09 g/mol. Its IUPAC name is 18-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-21-(2,6-diphenylphenyl)-5,24-diphenyl-15-thia-5,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 18-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-21-(2,6-diphenylphenyl)-5,24-diphenyl-15-thia-5,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene
• PubChem CID: 169030525
• Molecular Formula: C70H50BN3S
• Molecular Weight: 980.09 g/mol
• Exact Mass: 979.41
• IUPAC Name: 18-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-21-(2,6-diphenylphenyl)-5,24-diphenyl-15-thia-5,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1cc(-c4ccccc4)ccc1B3c1cc3c(cc1S2)c1ccccc1n3-c1ccccc1
• InChI: InChI=1S/C70H50BN3S/c1-70(2,3)49-36-38-62-56(40-49)54-29-16-19-34-61(54)73(62)51-41-65-68-67(42-51)75-66-43-57-55-30-17-18-33-60(55)72(50-27-14-7-15-28-50)63(57)44-59(66)71(68)58-37-35-48(45-21-8-4-9-22-45)39-64(58)74(65)69-52(46-23-10-5-11-24-46)31-20-32-53(69)47-25-12-6-13-26-47/h4-44H,1-3H3/i16D,19D,29D,34D
• InChIKey: BENWKSQVSGBHAU-MLYLPQPGSA-N
• XLogP: 16.94
• TPSA: 13.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.09
LogP ≤ 5	16.94
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 18-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-21-(2,6-diphenylphenyl)-5,24-diphenyl-15-thia-5,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene?

The IUPAC name of 18-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-21-(2,6-diphenylphenyl)-5,24-diphenyl-15-thia-5,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene (CID 169030525) is 18-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-21-(2,6-diphenylphenyl)-5,24-diphenyl-15-thia-5,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene.

What is the SMILES notation for 18-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-21-(2,6-diphenylphenyl)-5,24-diphenyl-15-thia-5,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene?

The canonical SMILES for 18-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-21-(2,6-diphenylphenyl)-5,24-diphenyl-15-thia-5,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1cc(-c4ccccc4)ccc1B3c1cc3c(cc1S2)c1ccccc1n3-c1ccccc1.

What is the InChIKey of 18-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-21-(2,6-diphenylphenyl)-5,24-diphenyl-15-thia-5,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene?

The InChIKey is BENWKSQVSGBHAU-MLYLPQPGSA-N. The full InChI is InChI=1S/C70H50BN3S/c1-70(2,3)49-36-38-62-56(40-49)54-29-16-19-34-61(54)73(62)51-41-65-68-67(42-51)75-66-43-57-55-30-17-18-33-60(55)72(50-27-14-7-15-28-50)63(57)44-59(66)71(68)58-37-35-48(45-21-8-4-9-22-45)39-64(58)74(65)69-52(46-23-10-5-11-24-46)31-20-32-53(69)47-25-12-6-13-26-47/h4-44H,1-3H3/i16D,19D,29D,34D.

What are the key properties of 18-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-21-(2,6-diphenylphenyl)-5,24-diphenyl-15-thia-5,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene?

18-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-21-(2,6-diphenylphenyl)-5,24-diphenyl-15-thia-5,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 980.09 g/mol, XLogP of 16.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-21-(2,6-diphenylphenyl)-5,24-diphenyl-15-thia-5,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 169030525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).