9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole

C68H52N4O — CID 171595729

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole (PubChem CID 171595729) has the molecular formula C68H52N4O and a molecular weight of 941.19 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole
• PubChem CID: 171595729
• Molecular Formula: C68H52N4O
• Molecular Weight: 941.19 g/mol
• Exact Mass: 940.41
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole
• SMILES: CC(C)(C)c1ccnc(-n2c3ccc(-c4ccccc4)cc3c3ccc(Oc4cccc(N5CN(C67c8ccccc8C(c8ccccc86)C6c8ccccc8C7c7ccccc76)c6ccccc65)c4)cc32)c1
• InChI: InChI=1S/C68H52N4O/c1-67(2,3)45-36-37-69-63(39-45)72-59-35-32-44(43-18-5-4-6-19-43)38-56(59)49-34-33-48(41-62(49)72)73-47-21-17-20-46(40-47)70-42-71(61-31-16-15-30-60(61)70)68-57-28-13-11-26-54(57)65(55-27-12-14-29-58(55)68)64-50-22-7-9-24-52(50)66(68)53-25-10-8-23-51(53)64/h4-41,64-66H,42H2,1-3H3
• InChIKey: UOYSYDDFDHLGHM-UHFFFAOYSA-N
• XLogP: 16.53
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.19
LogP ≤ 5	16.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole (CID 171595729) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole is CC(C)(C)c1ccnc(-n2c3ccc(-c4ccccc4)cc3c3ccc(Oc4cccc(N5CN(C67c8ccccc8C(c8ccccc86)C6c8ccccc8C7c7ccccc76)c6ccccc65)c4)cc32)c1.

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole?

The InChIKey is UOYSYDDFDHLGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H52N4O/c1-67(2,3)45-36-37-69-63(39-45)72-59-35-32-44(43-18-5-4-6-19-43)38-56(59)49-34-33-48(41-62(49)72)73-47-21-17-20-46(40-47)70-42-71(61-31-16-15-30-60(61)70)68-57-28-13-11-26-54(57)65(55-27-12-14-29-58(55)68)64-50-22-7-9-24-52(50)66(68)53-25-10-8-23-51(53)64/h4-41,64-66H,42H2,1-3H3.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole?

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole has a molecular weight of 941.19 g/mol, XLogP of 16.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole is sourced from PubChem (CID 171595729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).