5-phenyl-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)indolo[3,2-c]carbazole

C44H26N6 — CID 139484020

About 5-phenyl-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)indolo[3,2-c]carbazole

5-phenyl-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)indolo[3,2-c]carbazole (PubChem CID 139484020) has the molecular formula C44H26N6 and a molecular weight of 638.73 g/mol. Its IUPAC name is 5-phenyl-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)indolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-phenyl-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)indolo[3,2-c]carbazole
• PubChem CID: 139484020
• Molecular Formula: C44H26N6
• Molecular Weight: 638.73 g/mol
• Exact Mass: 638.22
• IUPAC Name: 5-phenyl-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)indolo[3,2-c]carbazole
• SMILES: c1ccc(-c2ncc3c4ccccc4c4cnc(-n5c6ccccc6c6ccc7c(c8ccccc8n7-c7ccccc7)c65)nc4c3n2)cc1
• InChI: InChI=1S/C44H26N6/c1-3-13-27(14-4-1)43-45-25-34-29-17-7-8-18-30(29)35-26-46-44(48-41(35)40(34)47-43)50-36-21-11-9-19-31(36)32-23-24-38-39(42(32)50)33-20-10-12-22-37(33)49(38)28-15-5-2-6-16-28/h1-26H
• InChIKey: FADQCDNYYYUOCN-UHFFFAOYSA-N
• XLogP: 10.59
• TPSA: 61.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.73
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)indolo[3,2-c]carbazole?

The IUPAC name of 5-phenyl-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)indolo[3,2-c]carbazole (CID 139484020) is 5-phenyl-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)indolo[3,2-c]carbazole.

What is the SMILES notation for 5-phenyl-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)indolo[3,2-c]carbazole?

The canonical SMILES for 5-phenyl-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)indolo[3,2-c]carbazole is c1ccc(-c2ncc3c4ccccc4c4cnc(-n5c6ccccc6c6ccc7c(c8ccccc8n7-c7ccccc7)c65)nc4c3n2)cc1.

What is the InChIKey of 5-phenyl-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)indolo[3,2-c]carbazole?

The InChIKey is FADQCDNYYYUOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N6/c1-3-13-27(14-4-1)43-45-25-34-29-17-7-8-18-30(29)35-26-46-44(48-41(35)40(34)47-43)50-36-21-11-9-19-31(36)32-23-24-38-39(42(32)50)33-20-10-12-22-37(33)49(38)28-15-5-2-6-16-28/h1-26H.

What are the key properties of 5-phenyl-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)indolo[3,2-c]carbazole?

5-phenyl-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)indolo[3,2-c]carbazole has a molecular weight of 638.73 g/mol, XLogP of 10.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenyl-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)indolo[3,2-c]carbazole is sourced from PubChem (CID 139484020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).