14,14-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-phenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-amine

C43H31NS — CID 157246234

About 14,14-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-phenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-amine

14,14-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-phenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-amine (PubChem CID 157246234) has the molecular formula C43H31NS and a molecular weight of 593.80 g/mol. Its IUPAC name is 14,14-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-phenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-amine.

Molecular Properties

• Compound Name: 14,14-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-phenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-amine
• PubChem CID: 157246234
• Molecular Formula: C43H31NS
• Molecular Weight: 593.80 g/mol
• Exact Mass: 593.22
• IUPAC Name: 14,14-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-phenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-amine
• SMILES: CC1(C)c2cc(N(c3ccccc3)c3ccc(-c4cccc5ccccc45)cc3)ccc2-c2c1ccc1sc3ccccc3c21
• InChI: InChI=1S/C43H31NS/c1-43(2)37-25-26-40-42(36-16-8-9-18-39(36)45-40)41(37)35-24-23-32(27-38(35)43)44(30-13-4-3-5-14-30)31-21-19-29(20-22-31)34-17-10-12-28-11-6-7-15-33(28)34/h3-27H,1-2H3
• InChIKey: KKSGBZJGMXSPQF-UHFFFAOYSA-N
• XLogP: 12.65
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.80
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 14,14-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-phenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-amine?

The IUPAC name of 14,14-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-phenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-amine (CID 157246234) is 14,14-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-phenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-amine.

What is the SMILES notation for 14,14-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-phenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-amine?

The canonical SMILES for 14,14-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-phenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-amine is CC1(C)c2cc(N(c3ccccc3)c3ccc(-c4cccc5ccccc45)cc3)ccc2-c2c1ccc1sc3ccccc3c21.

What is the InChIKey of 14,14-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-phenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-amine?

The InChIKey is KKSGBZJGMXSPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31NS/c1-43(2)37-25-26-40-42(36-16-8-9-18-39(36)45-40)41(37)35-24-23-32(27-38(35)43)44(30-13-4-3-5-14-30)31-21-19-29(20-22-31)34-17-10-12-28-11-6-7-15-33(28)34/h3-27H,1-2H3.

What are the key properties of 14,14-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-phenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-amine?

14,14-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-phenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-amine has a molecular weight of 593.80 g/mol, XLogP of 12.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14,14-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-phenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-amine is sourced from PubChem (CID 157246234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).