4-isocyano-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene

C43H25BN4 — CID 168759515

About 4-isocyano-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene

4-isocyano-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene (PubChem CID 168759515) has the molecular formula C43H25BN4 and a molecular weight of 608.51 g/mol. Its IUPAC name is 4-isocyano-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene.

Molecular Properties

• Compound Name: 4-isocyano-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene
• PubChem CID: 168759515
• Molecular Formula: C43H25BN4
• Molecular Weight: 608.51 g/mol
• Exact Mass: 608.22
• IUPAC Name: 4-isocyano-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene
• SMILES: [C-]#[N+]c1ccc2c3cccc4c3n(c2c1)-c1ccccc1B4n1c2ccccc2c2ccc3c(c4ccccc4n3-c3ccccc3)c21
• InChI: InChI=1S/C43H25BN4/c1-45-27-22-23-30-31-16-11-18-35-42(31)47(40(30)26-27)38-21-10-7-17-34(38)44(35)48-37-20-9-5-14-29(37)32-24-25-39-41(43(32)48)33-15-6-8-19-36(33)46(39)28-12-3-2-4-13-28/h2-26H
• InChIKey: UYZPVFAMQSEWEO-UHFFFAOYSA-N
• XLogP: 9.51
• TPSA: 19.15 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.51
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene?

The IUPAC name of 4-isocyano-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene (CID 168759515) is 4-isocyano-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene.

What is the SMILES notation for 4-isocyano-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene?

The canonical SMILES for 4-isocyano-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene is [C-]#[N+]c1ccc2c3cccc4c3n(c2c1)-c1ccccc1B4n1c2ccccc2c2ccc3c(c4ccccc4n3-c3ccccc3)c21.

What is the InChIKey of 4-isocyano-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene?

The InChIKey is UYZPVFAMQSEWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25BN4/c1-45-27-22-23-30-31-16-11-18-35-42(31)47(40(30)26-27)38-21-10-7-17-34(38)44(35)48-37-20-9-5-14-29(37)32-24-25-39-41(43(32)48)33-15-6-8-19-36(33)46(39)28-12-3-2-4-13-28/h2-26H.

What are the key properties of 4-isocyano-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene?

4-isocyano-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene has a molecular weight of 608.51 g/mol, XLogP of 9.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-isocyano-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene is sourced from PubChem (CID 168759515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).