20-(9-phenylcarbazol-3-yl)-11-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),4,6,8,12,15,17,19,21,23,25-undecaene

C42H28N3S+ — CID 123251991

About 20-(9-phenylcarbazol-3-yl)-11-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),4,6,8,12,15,17,19,21,23,25-undecaene

20-(9-phenylcarbazol-3-yl)-11-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),4,6,8,12,15,17,19,21,23,25-undecaene (PubChem CID 123251991) has the molecular formula C42H28N3S+ and a molecular weight of 606.77 g/mol. Its IUPAC name is 20-(9-phenylcarbazol-3-yl)-11-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),4,6,8,12,15,17,19,21,23,25-undecaene.

Molecular Properties

• Compound Name: 20-(9-phenylcarbazol-3-yl)-11-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),4,6,8,12,15,17,19,21,23,25-undecaene
• PubChem CID: 123251991
• Molecular Formula: C42H28N3S+
• Molecular Weight: 606.77 g/mol
• Exact Mass: 606.20
• IUPAC Name: 20-(9-phenylcarbazol-3-yl)-11-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),4,6,8,12,15,17,19,21,23,25-undecaene
• SMILES: C1=CC2=C3CC4=C(C=C3SC2C=C1)C1=CC=CC2=[N+](c3ccc5c(c3)c3ccccc3n5-c3ccccc3)c3ccccc3N4C12
• InChI: InChI=1S/C42H28N3S/c1-2-11-26(12-3-1)43-34-16-6-4-13-28(34)31-23-27(21-22-35(31)43)44-36-17-7-8-18-37(36)45-39-24-33-29-14-5-9-20-40(29)46-41(33)25-32(39)30-15-10-19-38(44)42(30)45/h1-23,25,40,42H,24H2/q+1
• InChIKey: VANQJNQFEMGASJ-UHFFFAOYSA-N
• XLogP: 9.84
• TPSA: 11.18 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.77
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20-(9-phenylcarbazol-3-yl)-11-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),4,6,8,12,15,17,19,21,23,25-undecaene?

The IUPAC name of 20-(9-phenylcarbazol-3-yl)-11-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),4,6,8,12,15,17,19,21,23,25-undecaene (CID 123251991) is 20-(9-phenylcarbazol-3-yl)-11-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),4,6,8,12,15,17,19,21,23,25-undecaene.

What is the SMILES notation for 20-(9-phenylcarbazol-3-yl)-11-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),4,6,8,12,15,17,19,21,23,25-undecaene?

The canonical SMILES for 20-(9-phenylcarbazol-3-yl)-11-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),4,6,8,12,15,17,19,21,23,25-undecaene is C1=CC2=C3CC4=C(C=C3SC2C=C1)C1=CC=CC2=[N+](c3ccc5c(c3)c3ccccc3n5-c3ccccc3)c3ccccc3N4C12.

What is the InChIKey of 20-(9-phenylcarbazol-3-yl)-11-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),4,6,8,12,15,17,19,21,23,25-undecaene?

The InChIKey is VANQJNQFEMGASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N3S/c1-2-11-26(12-3-1)43-34-16-6-4-13-28(34)31-23-27(21-22-35(31)43)44-36-17-7-8-18-37(36)45-39-24-33-29-14-5-9-20-40(29)46-41(33)25-32(39)30-15-10-19-38(44)42(30)45/h1-23,25,40,42H,24H2/q+1.

What are the key properties of 20-(9-phenylcarbazol-3-yl)-11-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),4,6,8,12,15,17,19,21,23,25-undecaene?

20-(9-phenylcarbazol-3-yl)-11-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),4,6,8,12,15,17,19,21,23,25-undecaene has a molecular weight of 606.77 g/mol, XLogP of 9.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(9-phenylcarbazol-3-yl)-11-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),4,6,8,12,15,17,19,21,23,25-undecaene is sourced from PubChem (CID 123251991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).