13-(4,10c-dihydropyren-2-yl)-N,N-diphenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-amine

C46H31BN2 — CID 168806952

About 13-(4,10c-dihydropyren-2-yl)-N,N-diphenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-amine

13-(4,10c-dihydropyren-2-yl)-N,N-diphenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-amine (PubChem CID 168806952) has the molecular formula C46H31BN2 and a molecular weight of 622.58 g/mol. Its IUPAC name is 13-(4,10c-dihydropyren-2-yl)-N,N-diphenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-amine.

Molecular Properties

• Compound Name: 13-(4,10c-dihydropyren-2-yl)-N,N-diphenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-amine
• PubChem CID: 168806952
• Molecular Formula: C46H31BN2
• Molecular Weight: 622.58 g/mol
• Exact Mass: 622.26
• IUPAC Name: 13-(4,10c-dihydropyren-2-yl)-N,N-diphenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-amine
• SMILES: C1=CC2=CCc3cc(N4c5ccccc5B5c6cc(N(c7ccccc7)c7ccccc7)ccc6-c6cccc4c65)cc4c3C2C(=C1)C=C4
• InChI: InChI=1S/C46H31BN2/c1-3-13-34(14-4-1)48(35-15-5-2-6-16-35)36-25-26-38-39-17-10-20-43-46(39)47(41(38)29-36)40-18-7-8-19-42(40)49(43)37-27-32-23-21-30-11-9-12-31-22-24-33(28-37)45(32)44(30)31/h1-23,25-29,44H,24H2
• InChIKey: AIPYFJSVBWREKD-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.58
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-(4,10c-dihydropyren-2-yl)-N,N-diphenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-amine?

The IUPAC name of 13-(4,10c-dihydropyren-2-yl)-N,N-diphenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-amine (CID 168806952) is 13-(4,10c-dihydropyren-2-yl)-N,N-diphenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-amine.

What is the SMILES notation for 13-(4,10c-dihydropyren-2-yl)-N,N-diphenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-amine?

The canonical SMILES for 13-(4,10c-dihydropyren-2-yl)-N,N-diphenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-amine is C1=CC2=CCc3cc(N4c5ccccc5B5c6cc(N(c7ccccc7)c7ccccc7)ccc6-c6cccc4c65)cc4c3C2C(=C1)C=C4.

What is the InChIKey of 13-(4,10c-dihydropyren-2-yl)-N,N-diphenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-amine?

The InChIKey is AIPYFJSVBWREKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31BN2/c1-3-13-34(14-4-1)48(35-15-5-2-6-16-35)36-25-26-38-39-17-10-20-43-46(39)47(41(38)29-36)40-18-7-8-19-42(40)49(43)37-27-32-23-21-30-11-9-12-31-22-24-33(28-37)45(32)44(30)31/h1-23,25-29,44H,24H2.

What are the key properties of 13-(4,10c-dihydropyren-2-yl)-N,N-diphenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-amine?

13-(4,10c-dihydropyren-2-yl)-N,N-diphenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-amine has a molecular weight of 622.58 g/mol, XLogP of 9.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4,10c-dihydropyren-2-yl)-N,N-diphenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-amine is sourced from PubChem (CID 168806952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).