13'-[4-[6-[10'-(4-quinolin-8-ylphenyl)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'-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-5-yl]quinolin-8-yl]phenyl]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'-chromeno[2,3-a]carbazole]

C104H60N6OS — CID 134353571

About 13'-[4-[6-[10'-(4-quinolin-8-ylphenyl)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'-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-5-yl]quinolin-8-yl]phenyl]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'-chromeno[2,3-a]carbazole]

13'-[4-[6-[10'-(4-quinolin-8-ylphenyl)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'-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-5-yl]quinolin-8-yl]phenyl]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'-chromeno[2,3-a]carbazole] (PubChem CID 134353571) has the molecular formula C104H60N6OS and a molecular weight of 1441.73 g/mol. Its IUPAC name is 13'-[4-[6-[10'-(4-quinolin-8-ylphenyl)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'-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-5-yl]quinolin-8-yl]phenyl]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'-chromeno[2,3-a]carbazole].

Molecular Properties

• Compound Name: 13'-[4-[6-[10'-(4-quinolin-8-ylphenyl)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'-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-5-yl]quinolin-8-yl]phenyl]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'-chromeno[2,3-a]carbazole]
• PubChem CID: 134353571
• Molecular Formula: C104H60N6OS
• Molecular Weight: 1441.73 g/mol
• Exact Mass: 1440.45
• IUPAC Name: 13'-[4-[6-[10'-(4-quinolin-8-ylphenyl)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'-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-5-yl]quinolin-8-yl]phenyl]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'-chromeno[2,3-a]carbazole]
• SMILES: c1ccc2c(c1)Oc1c(ccc3c4ccccc4n(-c4ccc(-c5cc(-c6ccc7c(c6)c6cccc8c6n7-c6ccccc6C86c7ccccc7Sc7cc8c(cc76)c6ccccc6n8-c6ccc(-c7cccc8cccnc78)cc6)cc6cccnc56)cc4)c13)C21c2ccccc2-n2c3ccccc3c3cccc1c32
• InChI: InChI=1S/C104H60N6OS/c1-9-36-88-71(24-1)75-51-52-85-102(111-94-40-13-6-31-81(94)103(85)79-29-4-11-38-91(79)109-89-37-10-2-23-70(89)73-27-16-33-83(103)99(73)109)101(75)108(88)68-49-44-62(45-50-68)76-58-66(56-65-22-19-55-106-98(65)76)64-46-53-90-77(57-64)74-28-17-34-84-100(74)110(90)92-39-12-5-30-80(92)104(84)82-32-7-14-41-95(82)112-96-60-93-78(59-86(96)104)72-25-3-8-35-87(72)107(93)67-47-42-61(43-48-67)69-26-15-20-63-21-18-54-105-97(63)69/h1-60H
• InChIKey: MQCACFOPZVLBOZ-UHFFFAOYSA-N
• XLogP: 26.13
• TPSA: 54.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1441.73
LogP ≤ 5	26.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 13'-[4-[6-[10'-(4-quinolin-8-ylphenyl)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'-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-5-yl]quinolin-8-yl]phenyl]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'-chromeno[2,3-a]carbazole]?

The IUPAC name of 13'-[4-[6-[10'-(4-quinolin-8-ylphenyl)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'-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-5-yl]quinolin-8-yl]phenyl]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'-chromeno[2,3-a]carbazole] (CID 134353571) is 13'-[4-[6-[10'-(4-quinolin-8-ylphenyl)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'-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-5-yl]quinolin-8-yl]phenyl]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'-chromeno[2,3-a]carbazole].

What is the SMILES notation for 13'-[4-[6-[10'-(4-quinolin-8-ylphenyl)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'-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-5-yl]quinolin-8-yl]phenyl]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'-chromeno[2,3-a]carbazole]?

The canonical SMILES for 13'-[4-[6-[10'-(4-quinolin-8-ylphenyl)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'-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-5-yl]quinolin-8-yl]phenyl]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'-chromeno[2,3-a]carbazole] is c1ccc2c(c1)Oc1c(ccc3c4ccccc4n(-c4ccc(-c5cc(-c6ccc7c(c6)c6cccc8c6n7-c6ccccc6C86c7ccccc7Sc7cc8c(cc76)c6ccccc6n8-c6ccc(-c7cccc8cccnc78)cc6)cc6cccnc56)cc4)c13)C21c2ccccc2-n2c3ccccc3c3cccc1c32.

What is the InChIKey of 13'-[4-[6-[10'-(4-quinolin-8-ylphenyl)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'-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-5-yl]quinolin-8-yl]phenyl]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'-chromeno[2,3-a]carbazole]?

The InChIKey is MQCACFOPZVLBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H60N6OS/c1-9-36-88-71(24-1)75-51-52-85-102(111-94-40-13-6-31-81(94)103(85)79-29-4-11-38-91(79)109-89-37-10-2-23-70(89)73-27-16-33-83(103)99(73)109)101(75)108(88)68-49-44-62(45-50-68)76-58-66(56-65-22-19-55-106-98(65)76)64-46-53-90-77(57-64)74-28-17-34-84-100(74)110(90)92-39-12-5-30-80(92)104(84)82-32-7-14-41-95(82)112-96-60-93-78(59-86(96)104)72-25-3-8-35-87(72)107(93)67-47-42-61(43-48-67)69-26-15-20-63-21-18-54-105-97(63)69/h1-60H.

What are the key properties of 13'-[4-[6-[10'-(4-quinolin-8-ylphenyl)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'-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-5-yl]quinolin-8-yl]phenyl]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'-chromeno[2,3-a]carbazole]?

13'-[4-[6-[10'-(4-quinolin-8-ylphenyl)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'-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-5-yl]quinolin-8-yl]phenyl]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'-chromeno[2,3-a]carbazole] has a molecular weight of 1441.73 g/mol, XLogP of 26.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13'-[4-[6-[10'-(4-quinolin-8-ylphenyl)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'-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-5-yl]quinolin-8-yl]phenyl]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'-chromeno[2,3-a]carbazole] is sourced from PubChem (CID 134353571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).