N,9-diphenyl-N-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)carbazol-1-amine

C48H30N2S — CID 164721719

About N,9-diphenyl-N-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)carbazol-1-amine

N,9-diphenyl-N-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)carbazol-1-amine (PubChem CID 164721719) has the molecular formula C48H30N2S and a molecular weight of 666.85 g/mol. Its IUPAC name is N,9-diphenyl-N-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)carbazol-1-amine.

Molecular Properties

• Compound Name: N,9-diphenyl-N-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)carbazol-1-amine
• PubChem CID: 164721719
• Molecular Formula: C48H30N2S
• Molecular Weight: 666.85 g/mol
• Exact Mass: 666.21
• IUPAC Name: N,9-diphenyl-N-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)carbazol-1-amine
• SMILES: c1ccc(N(c2ccc3c(ccc4c3c3ccccc3c3sc5ccccc5c43)c2)c2cccc3c4ccccc4n(-c4ccccc4)c23)cc1
• InChI: InChI=1S/C48H30N2S/c1-3-14-32(15-4-1)49(43-24-13-22-38-36-18-9-11-23-42(36)50(47(38)43)33-16-5-2-6-17-33)34-27-29-35-31(30-34)26-28-41-45(35)37-19-7-8-20-39(37)48-46(41)40-21-10-12-25-44(40)51-48/h1-30H
• InChIKey: FPADPTIUXPIMOX-UHFFFAOYSA-N
• XLogP: 14.08
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.85
LogP ≤ 5	14.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,9-diphenyl-N-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)carbazol-1-amine?

The IUPAC name of N,9-diphenyl-N-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)carbazol-1-amine (CID 164721719) is N,9-diphenyl-N-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)carbazol-1-amine.

What is the SMILES notation for N,9-diphenyl-N-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)carbazol-1-amine?

The canonical SMILES for N,9-diphenyl-N-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)carbazol-1-amine is c1ccc(N(c2ccc3c(ccc4c3c3ccccc3c3sc5ccccc5c43)c2)c2cccc3c4ccccc4n(-c4ccccc4)c23)cc1.

What is the InChIKey of N,9-diphenyl-N-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)carbazol-1-amine?

The InChIKey is FPADPTIUXPIMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2S/c1-3-14-32(15-4-1)49(43-24-13-22-38-36-18-9-11-23-42(36)50(47(38)43)33-16-5-2-6-17-33)34-27-29-35-31(30-34)26-28-41-45(35)37-19-7-8-20-39(37)48-46(41)40-21-10-12-25-44(40)51-48/h1-30H.

What are the key properties of N,9-diphenyl-N-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)carbazol-1-amine?

N,9-diphenyl-N-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)carbazol-1-amine has a molecular weight of 666.85 g/mol, XLogP of 14.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,9-diphenyl-N-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)carbazol-1-amine is sourced from PubChem (CID 164721719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).