25-(3-carbazol-9-ylphenyl)-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-tridecaene

C44H26N2S — CID 142289589

About 25-(3-carbazol-9-ylphenyl)-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-tridecaene

25-(3-carbazol-9-ylphenyl)-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-tridecaene (PubChem CID 142289589) has the molecular formula C44H26N2S and a molecular weight of 614.77 g/mol. Its IUPAC name is 25-(3-carbazol-9-ylphenyl)-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-tridecaene.

Molecular Properties

• Compound Name: 25-(3-carbazol-9-ylphenyl)-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-tridecaene
• PubChem CID: 142289589
• Molecular Formula: C44H26N2S
• Molecular Weight: 614.77 g/mol
• Exact Mass: 614.18
• IUPAC Name: 25-(3-carbazol-9-ylphenyl)-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-tridecaene
• SMILES: c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3c4ccc5ccc6sc7ccccc7c6c5c4ccc32)c1
• InChI: InChI=1S/C44H26N2S/c1-5-16-36-30(12-1)31-13-2-6-17-37(31)45(36)28-10-9-11-29(26-28)46-38-18-7-3-14-34(38)43-33-22-20-27-21-25-41-44(35-15-4-8-19-40(35)47-41)42(27)32(33)23-24-39(43)46/h1-26H
• InChIKey: FMPUFGIEMHNXNK-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 9.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.77
LogP ≤ 5	12.56
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 25-(3-carbazol-9-ylphenyl)-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-tridecaene?

The IUPAC name of 25-(3-carbazol-9-ylphenyl)-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-tridecaene (CID 142289589) is 25-(3-carbazol-9-ylphenyl)-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-tridecaene.

What is the SMILES notation for 25-(3-carbazol-9-ylphenyl)-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-tridecaene?

The canonical SMILES for 25-(3-carbazol-9-ylphenyl)-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-tridecaene is c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3c4ccc5ccc6sc7ccccc7c6c5c4ccc32)c1.

What is the InChIKey of 25-(3-carbazol-9-ylphenyl)-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-tridecaene?

The InChIKey is FMPUFGIEMHNXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2S/c1-5-16-36-30(12-1)31-13-2-6-17-37(31)45(36)28-10-9-11-29(26-28)46-38-18-7-3-14-34(38)43-33-22-20-27-21-25-41-44(35-15-4-8-19-40(35)47-41)42(27)32(33)23-24-39(43)46/h1-26H.

What are the key properties of 25-(3-carbazol-9-ylphenyl)-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-tridecaene?

25-(3-carbazol-9-ylphenyl)-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-tridecaene has a molecular weight of 614.77 g/mol, XLogP of 12.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 25-(3-carbazol-9-ylphenyl)-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-tridecaene is sourced from PubChem (CID 142289589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).