N,N-diphenyl-28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-5-amine

C48H31NS — CID 130464973

About N,N-diphenyl-28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-5-amine

N,N-diphenyl-28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-5-amine (PubChem CID 130464973) has the molecular formula C48H31NS and a molecular weight of 653.85 g/mol. Its IUPAC name is N,N-diphenyl-28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-5-amine.

Molecular Properties

• Compound Name: N,N-diphenyl-28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-5-amine
• PubChem CID: 130464973
• Molecular Formula: C48H31NS
• Molecular Weight: 653.85 g/mol
• Exact Mass: 653.22
• IUPAC Name: N,N-diphenyl-28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-5-amine
• SMILES: c1ccc(N(c2ccccc2)c2ccc3c(c2)c2ccccc2c2ccccc2c2ccccc2c2c3ccc3c4ccccc4sc32)cc1
• InChI: InChI=1S/C48H31NS/c1-3-15-32(16-4-1)49(33-17-5-2-6-18-33)34-27-28-40-43-29-30-44-41-24-13-14-26-46(41)50-48(44)47(43)42-25-12-11-22-38(42)36-20-8-7-19-35(36)37-21-9-10-23-39(37)45(40)31-34/h1-31H/b37-35-,38-36-,43-40-,45-39-,47-42+
• InChIKey: BKDLEVMWLXRQPN-HNCRXOTHSA-N
• XLogP: 14.41
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.85
LogP ≤ 5	14.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-5-amine?

The IUPAC name of N,N-diphenyl-28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-5-amine (CID 130464973) is N,N-diphenyl-28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-5-amine.

What is the SMILES notation for N,N-diphenyl-28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-5-amine?

The canonical SMILES for N,N-diphenyl-28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-5-amine is c1ccc(N(c2ccccc2)c2ccc3c(c2)c2ccccc2c2ccccc2c2ccccc2c2c3ccc3c4ccccc4sc32)cc1.

What is the InChIKey of N,N-diphenyl-28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-5-amine?

The InChIKey is BKDLEVMWLXRQPN-HNCRXOTHSA-N. The full InChI is InChI=1S/C48H31NS/c1-3-15-32(16-4-1)49(33-17-5-2-6-18-33)34-27-28-40-43-29-30-44-41-24-13-14-26-46(41)50-48(44)47(43)42-25-12-11-22-38(42)36-20-8-7-19-35(36)37-21-9-10-23-39(37)45(40)31-34/h1-31H/b37-35-,38-36-,43-40-,45-39-,47-42+.

What are the key properties of N,N-diphenyl-28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-5-amine?

N,N-diphenyl-28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-5-amine has a molecular weight of 653.85 g/mol, XLogP of 14.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-5-amine is sourced from PubChem (CID 130464973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).