7-[25-tert-butyl-30-(4-tert-butylphenyl)-12-phenyl-22-thia-1,12,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,5(13),6,8,10,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaen-33-yl]-[1]benzofuro[2,3-b]carbazole

C70H51BN4OS — CID 177278953

About 7-[25-tert-butyl-30-(4-tert-butylphenyl)-12-phenyl-22-thia-1,12,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,5(13),6,8,10,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaen-33-yl]-[1]benzofuro[2,3-b]carbazole

7-[25-tert-butyl-30-(4-tert-butylphenyl)-12-phenyl-22-thia-1,12,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,5(13),6,8,10,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaen-33-yl]-[1]benzofuro[2,3-b]carbazole (PubChem CID 177278953) has the molecular formula C70H51BN4OS and a molecular weight of 1007.08 g/mol. Its IUPAC name is 7-[25-tert-butyl-30-(4-tert-butylphenyl)-12-phenyl-22-thia-1,12,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,5(13),6,8,10,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaen-33-yl]-[1]benzofuro[2,3-b]carbazole.

Molecular Properties

• Compound Name: 7-[25-tert-butyl-30-(4-tert-butylphenyl)-12-phenyl-22-thia-1,12,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,5(13),6,8,10,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaen-33-yl]-[1]benzofuro[2,3-b]carbazole
• PubChem CID: 177278953
• Molecular Formula: C70H51BN4OS
• Molecular Weight: 1007.08 g/mol
• Exact Mass: 1006.39
• IUPAC Name: 7-[25-tert-butyl-30-(4-tert-butylphenyl)-12-phenyl-22-thia-1,12,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,5(13),6,8,10,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaen-33-yl]-[1]benzofuro[2,3-b]carbazole
• SMILES: CC(C)(C)c1ccc(N2c3cc(-n4c5ccccc5c5cc6c(cc54)oc4ccccc46)cc4c3B(c3sc5cc(C(C)(C)C)ccc5c32)c2cccc3c5c(ccc6c7ccccc7n(-c7ccccc7)c65)n-4c23)cc1
• InChI: InChI=1S/C70H51BN4OS/c1-69(2,3)40-27-30-43(31-28-40)74-58-36-44(72-54-24-13-11-20-46(54)51-38-52-47-21-12-15-26-60(47)76-61(52)39-57(51)72)37-59-64(58)71(68-67(74)49-32-29-41(70(4,5)6)35-62(49)77-68)53-23-16-22-50-63-56(75(59)65(50)53)34-33-48-45-19-10-14-25-55(45)73(66(48)63)42-17-8-7-9-18-42/h7-39H,1-6H3
• InChIKey: JEDLCHPABZMUEI-UHFFFAOYSA-N
• XLogP: 17.30
• TPSA: 31.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.08
LogP ≤ 5	17.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[25-tert-butyl-30-(4-tert-butylphenyl)-12-phenyl-22-thia-1,12,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,5(13),6,8,10,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaen-33-yl]-[1]benzofuro[2,3-b]carbazole?

The IUPAC name of 7-[25-tert-butyl-30-(4-tert-butylphenyl)-12-phenyl-22-thia-1,12,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,5(13),6,8,10,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaen-33-yl]-[1]benzofuro[2,3-b]carbazole (CID 177278953) is 7-[25-tert-butyl-30-(4-tert-butylphenyl)-12-phenyl-22-thia-1,12,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,5(13),6,8,10,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaen-33-yl]-[1]benzofuro[2,3-b]carbazole.

What is the SMILES notation for 7-[25-tert-butyl-30-(4-tert-butylphenyl)-12-phenyl-22-thia-1,12,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,5(13),6,8,10,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaen-33-yl]-[1]benzofuro[2,3-b]carbazole?

The canonical SMILES for 7-[25-tert-butyl-30-(4-tert-butylphenyl)-12-phenyl-22-thia-1,12,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,5(13),6,8,10,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaen-33-yl]-[1]benzofuro[2,3-b]carbazole is CC(C)(C)c1ccc(N2c3cc(-n4c5ccccc5c5cc6c(cc54)oc4ccccc46)cc4c3B(c3sc5cc(C(C)(C)C)ccc5c32)c2cccc3c5c(ccc6c7ccccc7n(-c7ccccc7)c65)n-4c23)cc1.

What is the InChIKey of 7-[25-tert-butyl-30-(4-tert-butylphenyl)-12-phenyl-22-thia-1,12,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,5(13),6,8,10,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaen-33-yl]-[1]benzofuro[2,3-b]carbazole?

The InChIKey is JEDLCHPABZMUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H51BN4OS/c1-69(2,3)40-27-30-43(31-28-40)74-58-36-44(72-54-24-13-11-20-46(54)51-38-52-47-21-12-15-26-60(47)76-61(52)39-57(51)72)37-59-64(58)71(68-67(74)49-32-29-41(70(4,5)6)35-62(49)77-68)53-23-16-22-50-63-56(75(59)65(50)53)34-33-48-45-19-10-14-25-55(45)73(66(48)63)42-17-8-7-9-18-42/h7-39H,1-6H3.

What are the key properties of 7-[25-tert-butyl-30-(4-tert-butylphenyl)-12-phenyl-22-thia-1,12,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,5(13),6,8,10,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaen-33-yl]-[1]benzofuro[2,3-b]carbazole?

7-[25-tert-butyl-30-(4-tert-butylphenyl)-12-phenyl-22-thia-1,12,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,5(13),6,8,10,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaen-33-yl]-[1]benzofuro[2,3-b]carbazole has a molecular weight of 1007.08 g/mol, XLogP of 17.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[25-tert-butyl-30-(4-tert-butylphenyl)-12-phenyl-22-thia-1,12,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,5(13),6,8,10,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaen-33-yl]-[1]benzofuro[2,3-b]carbazole is sourced from PubChem (CID 177278953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).