N'-(2-benzylphenyl)-3-(10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaen-25-yl)benzenecarboximidamide

C46H31N3S — CID 142290000

About N'-(2-benzylphenyl)-3-(10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaen-25-yl)benzenecarboximidamide

N'-(2-benzylphenyl)-3-(10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaen-25-yl)benzenecarboximidamide (PubChem CID 142290000) has the molecular formula C46H31N3S and a molecular weight of 657.84 g/mol. Its IUPAC name is N'-(2-benzylphenyl)-3-(10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaen-25-yl)benzenecarboximidamide.

Molecular Properties

• Compound Name: N'-(2-benzylphenyl)-3-(10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaen-25-yl)benzenecarboximidamide
• PubChem CID: 142290000
• Molecular Formula: C46H31N3S
• Molecular Weight: 657.84 g/mol
• Exact Mass: 657.22
• IUPAC Name: N'-(2-benzylphenyl)-3-(10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaen-25-yl)benzenecarboximidamide
• SMILES: N/C(=N\c1ccccc1Cc1ccccc1)c1cccc(-n2c3ccccc3c3c4ccc5ccc6sc7ccccc7c6c5c4ccc32)c1
• InChI: InChI=1S/C46H31N3S/c47-46(48-38-18-7-4-13-31(38)27-29-11-2-1-3-12-29)32-14-10-15-33(28-32)49-39-19-8-5-16-36(39)44-35-23-21-30-22-26-42-45(37-17-6-9-20-41(37)50-42)43(30)34(35)24-25-40(44)49/h1-26,28H,27H2,(H2,47,48)
• InChIKey: VBRJOJZUVRMWQW-UHFFFAOYSA-N
• XLogP: 12.09
• TPSA: 43.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.84
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(2-benzylphenyl)-3-(10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaen-25-yl)benzenecarboximidamide?

The IUPAC name of N'-(2-benzylphenyl)-3-(10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaen-25-yl)benzenecarboximidamide (CID 142290000) is N'-(2-benzylphenyl)-3-(10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaen-25-yl)benzenecarboximidamide.

What is the SMILES notation for N'-(2-benzylphenyl)-3-(10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaen-25-yl)benzenecarboximidamide?

The canonical SMILES for N'-(2-benzylphenyl)-3-(10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaen-25-yl)benzenecarboximidamide is N/C(=N\c1ccccc1Cc1ccccc1)c1cccc(-n2c3ccccc3c3c4ccc5ccc6sc7ccccc7c6c5c4ccc32)c1.

What is the InChIKey of N'-(2-benzylphenyl)-3-(10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaen-25-yl)benzenecarboximidamide?

The InChIKey is VBRJOJZUVRMWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3S/c47-46(48-38-18-7-4-13-31(38)27-29-11-2-1-3-12-29)32-14-10-15-33(28-32)49-39-19-8-5-16-36(39)44-35-23-21-30-22-26-42-45(37-17-6-9-20-41(37)50-42)43(30)34(35)24-25-40(44)49/h1-26,28H,27H2,(H2,47,48).

What are the key properties of N'-(2-benzylphenyl)-3-(10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaen-25-yl)benzenecarboximidamide?

N'-(2-benzylphenyl)-3-(10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaen-25-yl)benzenecarboximidamide has a molecular weight of 657.84 g/mol, XLogP of 12.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-benzylphenyl)-3-(10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaen-25-yl)benzenecarboximidamide is sourced from PubChem (CID 142290000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).