9-[23-[3,6-di(propan-2-yl)carbazol-9-yl]-15-isocyano-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]-3,6-di(propan-2-yl)carbazole

C63H51N3O2 — CID 155644806

About 9-[23-[3,6-di(propan-2-yl)carbazol-9-yl]-15-isocyano-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]-3,6-di(propan-2-yl)carbazole

9-[23-[3,6-di(propan-2-yl)carbazol-9-yl]-15-isocyano-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]-3,6-di(propan-2-yl)carbazole (PubChem CID 155644806) has the molecular formula C63H51N3O2 and a molecular weight of 882.12 g/mol. Its IUPAC name is 9-[23-[3,6-di(propan-2-yl)carbazol-9-yl]-15-isocyano-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]-3,6-di(propan-2-yl)carbazole.

Molecular Properties

• Compound Name: 9-[23-[3,6-di(propan-2-yl)carbazol-9-yl]-15-isocyano-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]-3,6-di(propan-2-yl)carbazole
• PubChem CID: 155644806
• Molecular Formula: C63H51N3O2
• Molecular Weight: 882.12 g/mol
• Exact Mass: 881.40
• IUPAC Name: 9-[23-[3,6-di(propan-2-yl)carbazol-9-yl]-15-isocyano-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]-3,6-di(propan-2-yl)carbazole
• SMILES: [C-]#[N+]c1cc2oc3cc4cc(-n5c6ccc(C(C)C)cc6c6cc(C(C)C)ccc65)ccc4cc3c2c2c1oc1cc3cc(-n4c5ccc(C(C)C)cc5c5cc(C(C)C)ccc54)ccc3cc12
• InChI: InChI=1S/C63H51N3O2/c1-33(2)37-12-18-54-47(24-37)48-25-38(34(3)4)13-19-55(48)65(54)45-16-10-41-28-51-58(30-43(41)22-45)67-60-32-53(64-9)63-62(61(51)60)52-29-42-11-17-46(23-44(42)31-59(52)68-63)66-56-20-14-39(35(5)6)26-49(56)50-27-40(36(7)8)15-21-57(50)66/h10-36H,1-8H3
• InChIKey: VHCPLXFDBNYFQW-UHFFFAOYSA-N
• XLogP: 19.03
• TPSA: 40.50 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.12
LogP ≤ 5	19.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[23-[3,6-di(propan-2-yl)carbazol-9-yl]-15-isocyano-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]-3,6-di(propan-2-yl)carbazole?

The IUPAC name of 9-[23-[3,6-di(propan-2-yl)carbazol-9-yl]-15-isocyano-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]-3,6-di(propan-2-yl)carbazole (CID 155644806) is 9-[23-[3,6-di(propan-2-yl)carbazol-9-yl]-15-isocyano-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]-3,6-di(propan-2-yl)carbazole.

What is the SMILES notation for 9-[23-[3,6-di(propan-2-yl)carbazol-9-yl]-15-isocyano-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]-3,6-di(propan-2-yl)carbazole?

The canonical SMILES for 9-[23-[3,6-di(propan-2-yl)carbazol-9-yl]-15-isocyano-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]-3,6-di(propan-2-yl)carbazole is [C-]#[N+]c1cc2oc3cc4cc(-n5c6ccc(C(C)C)cc6c6cc(C(C)C)ccc65)ccc4cc3c2c2c1oc1cc3cc(-n4c5ccc(C(C)C)cc5c5cc(C(C)C)ccc54)ccc3cc12.

What is the InChIKey of 9-[23-[3,6-di(propan-2-yl)carbazol-9-yl]-15-isocyano-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]-3,6-di(propan-2-yl)carbazole?

The InChIKey is VHCPLXFDBNYFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H51N3O2/c1-33(2)37-12-18-54-47(24-37)48-25-38(34(3)4)13-19-55(48)65(54)45-16-10-41-28-51-58(30-43(41)22-45)67-60-32-53(64-9)63-62(61(51)60)52-29-42-11-17-46(23-44(42)31-59(52)68-63)66-56-20-14-39(35(5)6)26-49(56)50-27-40(36(7)8)15-21-57(50)66/h10-36H,1-8H3.

What are the key properties of 9-[23-[3,6-di(propan-2-yl)carbazol-9-yl]-15-isocyano-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]-3,6-di(propan-2-yl)carbazole?

9-[23-[3,6-di(propan-2-yl)carbazol-9-yl]-15-isocyano-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]-3,6-di(propan-2-yl)carbazole has a molecular weight of 882.12 g/mol, XLogP of 19.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[23-[3,6-di(propan-2-yl)carbazol-9-yl]-15-isocyano-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]-3,6-di(propan-2-yl)carbazole is sourced from PubChem (CID 155644806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).