5'-(3-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole]

C44H28N2S — CID 145314099

About 5'-(3-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole]

5'-(3-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole] (PubChem CID 145314099) has the molecular formula C44H28N2S and a molecular weight of 616.79 g/mol. Its IUPAC name is 5'-(3-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole].

Molecular Properties

• Compound Name: 5'-(3-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole]
• PubChem CID: 145314099
• Molecular Formula: C44H28N2S
• Molecular Weight: 616.79 g/mol
• Exact Mass: 616.20
• IUPAC Name: 5'-(3-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole]
• SMILES: Cc1cccc(-n2c3ccccc3c3c4c(ccc32)C2(c3ccccc3S4)c3ccccc3-n3c4ccccc4c4cccc2c43)c1
• InChI: InChI=1S/C44H28N2S/c1-27-12-10-13-28(26-27)45-37-21-7-3-15-31(37)41-39(45)25-24-35-43(41)47-40-23-9-5-18-33(40)44(35)32-17-4-8-22-38(32)46-36-20-6-2-14-29(36)30-16-11-19-34(44)42(30)46/h2-26H,1H3
• InChIKey: RXKUYBXREHVLCP-UHFFFAOYSA-N
• XLogP: 11.35
• TPSA: 9.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.79
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5'-(3-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole]?

The IUPAC name of 5'-(3-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole] (CID 145314099) is 5'-(3-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole].

What is the SMILES notation for 5'-(3-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole]?

The canonical SMILES for 5'-(3-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole] is Cc1cccc(-n2c3ccccc3c3c4c(ccc32)C2(c3ccccc3S4)c3ccccc3-n3c4ccccc4c4cccc2c43)c1.

What is the InChIKey of 5'-(3-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole]?

The InChIKey is RXKUYBXREHVLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2S/c1-27-12-10-13-28(26-27)45-37-21-7-3-15-31(37)41-39(45)25-24-35-43(41)47-40-23-9-5-18-33(40)44(35)32-17-4-8-22-38(32)46-36-20-6-2-14-29(36)30-16-11-19-34(44)42(30)46/h2-26H,1H3.

What are the key properties of 5'-(3-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole]?

5'-(3-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole] has a molecular weight of 616.79 g/mol, XLogP of 11.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-(3-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole] is sourced from PubChem (CID 145314099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).