4,10,24,30-tetratert-butyl-17-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-5-yl]-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene

C71H73BN4O2 — CID 177264022

About 4,10,24,30-tetratert-butyl-17-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-5-yl]-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene

4,10,24,30-tetratert-butyl-17-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-5-yl]-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene (PubChem CID 177264022) has the molecular formula C71H73BN4O2 and a molecular weight of 1025.20 g/mol. Its IUPAC name is 4,10,24,30-tetratert-butyl-17-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-5-yl]-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene.

Molecular Properties

• Compound Name: 4,10,24,30-tetratert-butyl-17-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-5-yl]-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene
• PubChem CID: 177264022
• Molecular Formula: C71H73BN4O2
• Molecular Weight: 1025.20 g/mol
• Exact Mass: 1024.58
• IUPAC Name: 4,10,24,30-tetratert-butyl-17-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-5-yl]-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2ccccc2)nc2ccc(-c3cc4c5c(c3)N3c6ccc(C(C)(C)C)cc6Oc6cc(C(C)(C)C)cc(c63)B5c3cc(C(C)(C)C)cc5c3N4c3ccc(C(C)(C)C)cc3O5)cc21
• InChI: InChI=1S/C71H73BN4O2/c1-40(2)49-23-20-24-50(41(3)4)64(49)76-56-31-43(25-28-53(56)73-67(76)42-21-18-17-19-22-42)44-32-57-63-58(33-44)75-55-30-27-46(69(8,9)10)37-60(55)78-62-39-48(71(14,15)16)35-52(66(62)75)72(63)51-34-47(70(11,12)13)38-61-65(51)74(57)54-29-26-45(68(5,6)7)36-59(54)77-61/h17-41H,1-16H3
• InChIKey: YADXLLXEBPJVIG-UHFFFAOYSA-N
• XLogP: 18.09
• TPSA: 42.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.20
LogP ≤ 5	18.09
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 4,10,24,30-tetratert-butyl-17-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-5-yl]-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene?

The IUPAC name of 4,10,24,30-tetratert-butyl-17-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-5-yl]-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene (CID 177264022) is 4,10,24,30-tetratert-butyl-17-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-5-yl]-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene.

What is the SMILES notation for 4,10,24,30-tetratert-butyl-17-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-5-yl]-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene?

The canonical SMILES for 4,10,24,30-tetratert-butyl-17-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-5-yl]-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene is CC(C)c1cccc(C(C)C)c1-n1c(-c2ccccc2)nc2ccc(-c3cc4c5c(c3)N3c6ccc(C(C)(C)C)cc6Oc6cc(C(C)(C)C)cc(c63)B5c3cc(C(C)(C)C)cc5c3N4c3ccc(C(C)(C)C)cc3O5)cc21.

What is the InChIKey of 4,10,24,30-tetratert-butyl-17-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-5-yl]-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene?

The InChIKey is YADXLLXEBPJVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H73BN4O2/c1-40(2)49-23-20-24-50(41(3)4)64(49)76-56-31-43(25-28-53(56)73-67(76)42-21-18-17-19-22-42)44-32-57-63-58(33-44)75-55-30-27-46(69(8,9)10)37-60(55)78-62-39-48(71(14,15)16)35-52(66(62)75)72(63)51-34-47(70(11,12)13)38-61-65(51)74(57)54-29-26-45(68(5,6)7)36-59(54)77-61/h17-41H,1-16H3.

What are the key properties of 4,10,24,30-tetratert-butyl-17-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-5-yl]-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene?

4,10,24,30-tetratert-butyl-17-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-5-yl]-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene has a molecular weight of 1025.20 g/mol, XLogP of 18.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,10,24,30-tetratert-butyl-17-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-5-yl]-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene is sourced from PubChem (CID 177264022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).