1-(6-methylcyclohexa-1,3-dien-1-yl)-N'-[2-methyl-1-[4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)phenyl]prop-1-enyl]-N-phenylmethanediamine

C46H39N3S — CID 159379174

About 1-(6-methylcyclohexa-1,3-dien-1-yl)-N'-[2-methyl-1-[4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)phenyl]prop-1-enyl]-N-phenylmethanediamine

1-(6-methylcyclohexa-1,3-dien-1-yl)-N'-[2-methyl-1-[4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)phenyl]prop-1-enyl]-N-phenylmethanediamine (PubChem CID 159379174) has the molecular formula C46H39N3S and a molecular weight of 665.91 g/mol. Its IUPAC name is 1-(6-methylcyclohexa-1,3-dien-1-yl)-N'-[2-methyl-1-[4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)phenyl]prop-1-enyl]-N-phenylmethanediamine.

Molecular Properties

• Compound Name: 1-(6-methylcyclohexa-1,3-dien-1-yl)-N'-[2-methyl-1-[4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)phenyl]prop-1-enyl]-N-phenylmethanediamine
• PubChem CID: 159379174
• Molecular Formula: C46H39N3S
• Molecular Weight: 665.91 g/mol
• Exact Mass: 665.29
• IUPAC Name: 1-(6-methylcyclohexa-1,3-dien-1-yl)-N'-[2-methyl-1-[4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)phenyl]prop-1-enyl]-N-phenylmethanediamine
• SMILES: CC(C)=C(NC(Nc1ccccc1)C1=CC=CCC1C)c1ccc(-n2c3ccccc3c3c4ccccc4c4c5ccccc5sc4c32)cc1
• InChI: InChI=1S/C46H39N3S/c1-29(2)43(48-46(34-18-8-7-15-30(34)3)47-32-16-5-4-6-17-32)31-25-27-33(28-26-31)49-39-23-13-11-21-37(39)41-35-19-9-10-20-36(35)42-38-22-12-14-24-40(38)50-45(42)44(41)49/h4-14,16-28,30,46-48H,15H2,1-3H3
• InChIKey: LKRMPHSERFMWFL-UHFFFAOYSA-N
• XLogP: 12.61
• TPSA: 28.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.91
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylcyclohexa-1,3-dien-1-yl)-N'-[2-methyl-1-[4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)phenyl]prop-1-enyl]-N-phenylmethanediamine?

The IUPAC name of 1-(6-methylcyclohexa-1,3-dien-1-yl)-N'-[2-methyl-1-[4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)phenyl]prop-1-enyl]-N-phenylmethanediamine (CID 159379174) is 1-(6-methylcyclohexa-1,3-dien-1-yl)-N'-[2-methyl-1-[4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)phenyl]prop-1-enyl]-N-phenylmethanediamine.

What is the SMILES notation for 1-(6-methylcyclohexa-1,3-dien-1-yl)-N'-[2-methyl-1-[4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)phenyl]prop-1-enyl]-N-phenylmethanediamine?

The canonical SMILES for 1-(6-methylcyclohexa-1,3-dien-1-yl)-N'-[2-methyl-1-[4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)phenyl]prop-1-enyl]-N-phenylmethanediamine is CC(C)=C(NC(Nc1ccccc1)C1=CC=CCC1C)c1ccc(-n2c3ccccc3c3c4ccccc4c4c5ccccc5sc4c32)cc1.

What is the InChIKey of 1-(6-methylcyclohexa-1,3-dien-1-yl)-N'-[2-methyl-1-[4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)phenyl]prop-1-enyl]-N-phenylmethanediamine?

The InChIKey is LKRMPHSERFMWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39N3S/c1-29(2)43(48-46(34-18-8-7-15-30(34)3)47-32-16-5-4-6-17-32)31-25-27-33(28-26-31)49-39-23-13-11-21-37(39)41-35-19-9-10-20-36(35)42-38-22-12-14-24-40(38)50-45(42)44(41)49/h4-14,16-28,30,46-48H,15H2,1-3H3.

What are the key properties of 1-(6-methylcyclohexa-1,3-dien-1-yl)-N'-[2-methyl-1-[4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)phenyl]prop-1-enyl]-N-phenylmethanediamine?

1-(6-methylcyclohexa-1,3-dien-1-yl)-N'-[2-methyl-1-[4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)phenyl]prop-1-enyl]-N-phenylmethanediamine has a molecular weight of 665.91 g/mol, XLogP of 12.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-methylcyclohexa-1,3-dien-1-yl)-N'-[2-methyl-1-[4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)phenyl]prop-1-enyl]-N-phenylmethanediamine is sourced from PubChem (CID 159379174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).