13'-(4,6-diphenyl-2-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]

C54H33N3S — CID 134351552

About 13'-(4,6-diphenyl-2-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]

13'-(4,6-diphenyl-2-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole] (PubChem CID 134351552) has the molecular formula C54H33N3S and a molecular weight of 755.95 g/mol. Its IUPAC name is 13'-(4,6-diphenyl-2-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole].

Molecular Properties

• Compound Name: 13'-(4,6-diphenyl-2-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]
• PubChem CID: 134351552
• Molecular Formula: C54H33N3S
• Molecular Weight: 755.95 g/mol
• Exact Mass: 755.24
• IUPAC Name: 13'-(4,6-diphenyl-2-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c(c43)Sc3ccccc3C53c4ccccc4-n4c5ccccc5c5cccc3c54)c2)cc1
• InChI: InChI=1S/C54H33N3S/c1-3-16-34(17-4-1)36-32-45(35-18-5-2-6-19-35)55-50(33-36)57-47-27-12-8-21-38(47)40-30-31-44-53(52(40)57)58-49-29-14-10-24-42(49)54(44)41-23-9-13-28-48(41)56-46-26-11-7-20-37(46)39-22-15-25-43(54)51(39)56/h1-33H
• InChIKey: UBLOWWKMGCDVQD-UHFFFAOYSA-N
• XLogP: 13.77
• TPSA: 22.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.95
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 13'-(4,6-diphenyl-2-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]?

The IUPAC name of 13'-(4,6-diphenyl-2-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole] (CID 134351552) is 13'-(4,6-diphenyl-2-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole].

What is the SMILES notation for 13'-(4,6-diphenyl-2-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]?

The canonical SMILES for 13'-(4,6-diphenyl-2-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole] is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c(c43)Sc3ccccc3C53c4ccccc4-n4c5ccccc5c5cccc3c54)c2)cc1.

What is the InChIKey of 13'-(4,6-diphenyl-2-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]?

The InChIKey is UBLOWWKMGCDVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3S/c1-3-16-34(17-4-1)36-32-45(35-18-5-2-6-19-35)55-50(33-36)57-47-27-12-8-21-38(47)40-30-31-44-53(52(40)57)58-49-29-14-10-24-42(49)54(44)41-23-9-13-28-48(41)56-46-26-11-7-20-37(46)39-22-15-25-43(54)51(39)56/h1-33H.

What are the key properties of 13'-(4,6-diphenyl-2-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]?

13'-(4,6-diphenyl-2-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole] has a molecular weight of 755.95 g/mol, XLogP of 13.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13'-(4,6-diphenyl-2-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole] is sourced from PubChem (CID 134351552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).