5-[3-[6-phenyl-2-(3-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'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,21'-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]

C96H55N5O2S — CID 134353454

About 5-[3-[6-phenyl-2-(3-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'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,21'-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]

5-[3-[6-phenyl-2-(3-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'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,21'-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene] (PubChem CID 134353454) has the molecular formula C96H55N5O2S and a molecular weight of 1342.60 g/mol. Its IUPAC name is 5-[3-[6-phenyl-2-(3-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'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,21'-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene].

Molecular Properties

• Compound Name: 5-[3-[6-phenyl-2-(3-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'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,21'-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]
• PubChem CID: 134353454
• Molecular Formula: C96H55N5O2S
• Molecular Weight: 1342.60 g/mol
• Exact Mass: 1341.41
• IUPAC Name: 5-[3-[6-phenyl-2-(3-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'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,21'-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]
• SMILES: c1ccc(-c2cc(-c3cccc(-c4ccc5c(c4)c4cccc6c4n5-c4ccccc4C64c5ccccc5Oc5cc6oc7ccccc7c6cc54)c3)nc(-c3cccc(-n4c5ccccc5c5ccc6c(c54)Sc4ccccc4C64c5ccccc5-n5c6ccccc6c6cccc4c65)c3)n2)cc1
• InChI: InChI=1S/C96H55N5O2S/c1-2-22-56(23-3-1)78-54-79(59-25-18-24-57(50-59)58-46-49-82-68(52-58)66-32-21-37-74-91(66)101(82)83-41-13-7-33-70(83)95(74)72-35-9-16-44-86(72)103-88-55-87-69(53-77(88)95)64-30-6-15-43-85(64)102-87)98-94(97-78)60-26-19-27-61(51-60)99-80-39-11-4-29-63(80)67-47-48-76-93(92(67)99)104-89-45-17-10-36-73(89)96(76)71-34-8-14-42-84(71)100-81-40-12-5-28-62(81)65-31-20-38-75(96)90(65)100/h1-55H
• InChIKey: PESUZVYXDOZPOK-UHFFFAOYSA-N
• XLogP: 24.30
• TPSA: 62.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1342.60
LogP ≤ 5	24.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[3-[6-phenyl-2-(3-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'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,21'-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]?

The IUPAC name of 5-[3-[6-phenyl-2-(3-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'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,21'-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene] (CID 134353454) is 5-[3-[6-phenyl-2-(3-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'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,21'-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene].

What is the SMILES notation for 5-[3-[6-phenyl-2-(3-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'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,21'-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]?

The canonical SMILES for 5-[3-[6-phenyl-2-(3-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'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,21'-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene] is c1ccc(-c2cc(-c3cccc(-c4ccc5c(c4)c4cccc6c4n5-c4ccccc4C64c5ccccc5Oc5cc6oc7ccccc7c6cc54)c3)nc(-c3cccc(-n4c5ccccc5c5ccc6c(c54)Sc4ccccc4C64c5ccccc5-n5c6ccccc6c6cccc4c65)c3)n2)cc1.

What is the InChIKey of 5-[3-[6-phenyl-2-(3-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'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,21'-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]?

The InChIKey is PESUZVYXDOZPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H55N5O2S/c1-2-22-56(23-3-1)78-54-79(59-25-18-24-57(50-59)58-46-49-82-68(52-58)66-32-21-37-74-91(66)101(82)83-41-13-7-33-70(83)95(74)72-35-9-16-44-86(72)103-88-55-87-69(53-77(88)95)64-30-6-15-43-85(64)102-87)98-94(97-78)60-26-19-27-61(51-60)99-80-39-11-4-29-63(80)67-47-48-76-93(92(67)99)104-89-45-17-10-36-73(89)96(76)71-34-8-14-42-84(71)100-81-40-12-5-28-62(81)65-31-20-38-75(96)90(65)100/h1-55H.

What are the key properties of 5-[3-[6-phenyl-2-(3-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'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,21'-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]?

5-[3-[6-phenyl-2-(3-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'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,21'-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene] has a molecular weight of 1342.60 g/mol, XLogP of 24.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[6-phenyl-2-(3-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'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,21'-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene] is sourced from PubChem (CID 134353454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).