15-(4-tert-butylphenyl)-15-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-12-N,12-N,18-N,18-N-tetraphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine

C₈₅H₇₁N₃O₂ — CID 163963037

About 15-(4-tert-butylphenyl)-15-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-12-N,12-N,18-N,18-N-tetraphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine

15-(4-tert-butylphenyl)-15-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-12-N,12-N,18-N,18-N-tetraphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine (PubChem CID 163963037) has the molecular formula C₈₅H₇₁N₃O₂ and a molecular weight of 1166.52 g/mol. Its IUPAC name is 15-(4-tert-butylphenyl)-15-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-12-N,12-N,18-N,18-N-tetraphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine.

Molecular Properties

• Compound Name: 15-(4-tert-butylphenyl)-15-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-12-N,12-N,18-N,18-N-tetraphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
• PubChem CID: 163963037
• Molecular Formula: C₈₅H₇₁N₃O₂
• Molecular Weight: 1166.52 g/mol
• Exact Mass: 1165.55
• IUPAC Name: 15-(4-tert-butylphenyl)-15-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-12-N,12-N,18-N,18-N-tetraphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
• SMILES: CC(C)(C)c1ccc(C2(c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3)c3cc(N(c4ccccc4)c4ccccc4)c4c(oc5ccccc54)c3-c3c2cc(N(c2ccccc2)c2ccccc2)c2oc4ccccc4c32)cc1
• InChI: InChI=1S/C85H71N3O2/c1-82(2,3)54-38-40-55(41-39-54)85(56-42-46-63(47-43-56)88-70-48-44-57(83(4,5)6)50-66(70)67-51-58(84(7,8)9)45-49-71(67)88)68-53-73(87(61-30-18-12-19-31-61)62-32-20-13-21-33-62)80-77(65-35-23-25-37-75(65)89-80)78(68)79-69(85)52-72(76-64-34-22-24-36-74(64)90-81(76)79)86(59-26-14-10-15-27-59)60-28-16-11-17-29-60/h10-53H,1-9H3
• InChIKey: ZVPROSWKJXJFOL-UHFFFAOYSA-N
• XLogP: 23.78
• TPSA: 37.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1166.52
LogP ≤ 5	23.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 15-(4-tert-butylphenyl)-15-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-12-N,12-N,18-N,18-N-tetraphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?

The IUPAC name of 15-(4-tert-butylphenyl)-15-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-12-N,12-N,18-N,18-N-tetraphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine (CID 163963037) is 15-(4-tert-butylphenyl)-15-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-12-N,12-N,18-N,18-N-tetraphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine.

What is the SMILES notation for 15-(4-tert-butylphenyl)-15-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-12-N,12-N,18-N,18-N-tetraphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?

The canonical SMILES for 15-(4-tert-butylphenyl)-15-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-12-N,12-N,18-N,18-N-tetraphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine is CC(C)(C)c1ccc(C2(c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3)c3cc(N(c4ccccc4)c4ccccc4)c4c(oc5ccccc54)c3-c3c2cc(N(c2ccccc2)c2ccccc2)c2oc4ccccc4c32)cc1.

What is the InChIKey of 15-(4-tert-butylphenyl)-15-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-12-N,12-N,18-N,18-N-tetraphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?

The InChIKey is ZVPROSWKJXJFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H71N3O2/c1-82(2,3)54-38-40-55(41-39-54)85(56-42-46-63(47-43-56)88-70-48-44-57(83(4,5)6)50-66(70)67-51-58(84(7,8)9)45-49-71(67)88)68-53-73(87(61-30-18-12-19-31-61)62-32-20-13-21-33-62)80-77(65-35-23-25-37-75(65)89-80)78(68)79-69(85)52-72(76-64-34-22-24-36-74(64)90-81(76)79)86(59-26-14-10-15-27-59)60-28-16-11-17-29-60/h10-53H,1-9H3.

What are the key properties of 15-(4-tert-butylphenyl)-15-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-12-N,12-N,18-N,18-N-tetraphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?

15-(4-tert-butylphenyl)-15-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-12-N,12-N,18-N,18-N-tetraphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine has a molecular weight of 1166.52 g/mol, XLogP of 23.78, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-tert-butylphenyl)-15-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-12-N,12-N,18-N,18-N-tetraphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine is sourced from PubChem (CID 163963037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163963037 — identifiers, structure, computed properties (public domain)

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