21-(4-tert-butyl-2,6-diphenylphenyl)-18,24-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6,15-dithia-21-aza-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

C70H48BN3S2 — CID 176599838

About 21-(4-tert-butyl-2,6-diphenylphenyl)-18,24-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6,15-dithia-21-aza-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

21-(4-tert-butyl-2,6-diphenylphenyl)-18,24-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6,15-dithia-21-aza-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 176599838) has the molecular formula C70H48BN3S2 and a molecular weight of 1022.22 g/mol. Its IUPAC name is 21-(4-tert-butyl-2,6-diphenylphenyl)-18,24-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6,15-dithia-21-aza-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: 21-(4-tert-butyl-2,6-diphenylphenyl)-18,24-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6,15-dithia-21-aza-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: 176599838
• Molecular Formula: C70H48BN3S2
• Molecular Weight: 1022.22 g/mol
• Exact Mass: 1021.44
• IUPAC Name: 21-(4-tert-butyl-2,6-diphenylphenyl)-18,24-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6,15-dithia-21-aza-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: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)cc3c1B2c1ccc2sc4ccccc4c2c1S3
• InChI: InChI=1S/C70H48BN3S2/c1-70(2,3)45-38-53(43-20-6-4-7-21-43)68(54(39-45)44-22-8-5-9-23-44)74-61-40-46(72-57-29-15-10-24-48(57)49-25-11-16-30-58(49)72)34-35-55(61)71-56-36-37-64-66(52-28-14-19-33-63(52)75-64)69(56)76-65-42-47(41-62(74)67(65)71)73-59-31-17-12-26-50(59)51-27-13-18-32-60(51)73/h4-42H,1-3H3/i10D,11D,12D,13D,15D,16D,17D,18D,24D,25D,26D,27D,29D,30D,31D,32D
• InChIKey: NHFIZEOTFZPWBM-IBLYZOOZSA-N
• XLogP: 17.64
• TPSA: 13.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1022.22
LogP ≤ 5	17.64
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 21-(4-tert-butyl-2,6-diphenylphenyl)-18,24-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6,15-dithia-21-aza-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 21-(4-tert-butyl-2,6-diphenylphenyl)-18,24-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6,15-dithia-21-aza-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 176599838) is 21-(4-tert-butyl-2,6-diphenylphenyl)-18,24-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6,15-dithia-21-aza-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 21-(4-tert-butyl-2,6-diphenylphenyl)-18,24-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6,15-dithia-21-aza-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 21-(4-tert-butyl-2,6-diphenylphenyl)-18,24-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6,15-dithia-21-aza-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 [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)cc3c1B2c1ccc2sc4ccccc4c2c1S3.

What is the InChIKey of 21-(4-tert-butyl-2,6-diphenylphenyl)-18,24-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6,15-dithia-21-aza-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 NHFIZEOTFZPWBM-IBLYZOOZSA-N. The full InChI is InChI=1S/C70H48BN3S2/c1-70(2,3)45-38-53(43-20-6-4-7-21-43)68(54(39-45)44-22-8-5-9-23-44)74-61-40-46(72-57-29-15-10-24-48(57)49-25-11-16-30-58(49)72)34-35-55(61)71-56-36-37-64-66(52-28-14-19-33-63(52)75-64)69(56)76-65-42-47(41-62(74)67(65)71)73-59-31-17-12-26-50(59)51-27-13-18-32-60(51)73/h4-42H,1-3H3/i10D,11D,12D,13D,15D,16D,17D,18D,24D,25D,26D,27D,29D,30D,31D,32D.

What are the key properties of 21-(4-tert-butyl-2,6-diphenylphenyl)-18,24-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6,15-dithia-21-aza-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?

21-(4-tert-butyl-2,6-diphenylphenyl)-18,24-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6,15-dithia-21-aza-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 1022.22 g/mol, XLogP of 17.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(4-tert-butyl-2,6-diphenylphenyl)-18,24-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6,15-dithia-21-aza-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 176599838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).