17-[6-[7-[5,10-dimethoxy-19-(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-phenylcarbazol-3-yl]-9-phenylcarbazol-2-yl]-5,10-dimethoxy-19-(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene

C₁₁₂H₇₀N₈O₄S₂ — CID 155466962

About 17-[6-[7-[5,10-dimethoxy-19-(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-phenylcarbazol-3-yl]-9-phenylcarbazol-2-yl]-5,10-dimethoxy-19-(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene

17-[6-[7-[5,10-dimethoxy-19-(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-phenylcarbazol-3-yl]-9-phenylcarbazol-2-yl]-5,10-dimethoxy-19-(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene (PubChem CID 155466962) has the molecular formula C₁₁₂H₇₀N₈O₄S₂ and a molecular weight of 1655.98 g/mol. Its IUPAC name is 17-[6-[7-[5,10-dimethoxy-19-(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-phenylcarbazol-3-yl]-9-phenylcarbazol-2-yl]-5,10-dimethoxy-19-(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene.

Molecular Properties

• Compound Name: 17-[6-[7-[5,10-dimethoxy-19-(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-phenylcarbazol-3-yl]-9-phenylcarbazol-2-yl]-5,10-dimethoxy-19-(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
• PubChem CID: 155466962
• Molecular Formula: C₁₁₂H₇₀N₈O₄S₂
• Molecular Weight: 1655.98 g/mol
• Exact Mass: 1654.50
• IUPAC Name: 17-[6-[7-[5,10-dimethoxy-19-(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-phenylcarbazol-3-yl]-9-phenylcarbazol-2-yl]-5,10-dimethoxy-19-(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
• SMILES: COc1ccc2c(c1)c1cc(OC)ccc1c1nc3c(-c4ccc5c6cc(-c7ccc8c(c7)c7ccc(-c9sc(-c%10ccc%11c%12ccccc%12n(-c%12ccccc%12)c%11c%10)c%10nc%11c%12ccc(OC)cc%12c%12cc(OC)ccc%12c%11nc9%10)cc7n8-c7ccccc7)ccc6n(-c6ccccc6)c5c4)sc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)c3nc21
• InChI: InChI=1S/C112H70N8O4S2/c1-121-73-39-47-83-87(59-73)89-61-75(123-3)41-49-85(89)103-101(83)113-105-107(115-103)111(125-109(105)65-33-43-79-77-29-17-19-31-93(77)117(97(79)55-65)69-21-9-5-10-22-69)67-35-45-81-91-53-63(37-51-95(91)119(99(81)57-67)71-25-13-7-14-26-71)64-38-52-96-92(54-64)82-46-36-68(58-100(82)120(96)72-27-15-8-16-28-72)112-108-106(114-102-84-48-40-74(122-2)60-88(84)90-62-76(124-4)42-50-86(90)104(102)116-108)110(126-112)66-34-44-80-78-30-18-20-32-94(78)118(98(80)56-66)70-23-11-6-12-24-70/h5-62H,1-4H3
• InChIKey: FTDRBZBDAFSZOG-UHFFFAOYSA-N
• XLogP: 29.37
• TPSA: 108.20 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1655.98
LogP ≤ 5	29.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-[6-[7-[5,10-dimethoxy-19-(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-phenylcarbazol-3-yl]-9-phenylcarbazol-2-yl]-5,10-dimethoxy-19-(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?

The IUPAC name of 17-[6-[7-[5,10-dimethoxy-19-(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-phenylcarbazol-3-yl]-9-phenylcarbazol-2-yl]-5,10-dimethoxy-19-(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene (CID 155466962) is 17-[6-[7-[5,10-dimethoxy-19-(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-phenylcarbazol-3-yl]-9-phenylcarbazol-2-yl]-5,10-dimethoxy-19-(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene.

What is the SMILES notation for 17-[6-[7-[5,10-dimethoxy-19-(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-phenylcarbazol-3-yl]-9-phenylcarbazol-2-yl]-5,10-dimethoxy-19-(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?

The canonical SMILES for 17-[6-[7-[5,10-dimethoxy-19-(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-phenylcarbazol-3-yl]-9-phenylcarbazol-2-yl]-5,10-dimethoxy-19-(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene is COc1ccc2c(c1)c1cc(OC)ccc1c1nc3c(-c4ccc5c6cc(-c7ccc8c(c7)c7ccc(-c9sc(-c%10ccc%11c%12ccccc%12n(-c%12ccccc%12)c%11c%10)c%10nc%11c%12ccc(OC)cc%12c%12cc(OC)ccc%12c%11nc9%10)cc7n8-c7ccccc7)ccc6n(-c6ccccc6)c5c4)sc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)c3nc21.

What is the InChIKey of 17-[6-[7-[5,10-dimethoxy-19-(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-phenylcarbazol-3-yl]-9-phenylcarbazol-2-yl]-5,10-dimethoxy-19-(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?

The InChIKey is FTDRBZBDAFSZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H70N8O4S2/c1-121-73-39-47-83-87(59-73)89-61-75(123-3)41-49-85(89)103-101(83)113-105-107(115-103)111(125-109(105)65-33-43-79-77-29-17-19-31-93(77)117(97(79)55-65)69-21-9-5-10-22-69)67-35-45-81-91-53-63(37-51-95(91)119(99(81)57-67)71-25-13-7-14-26-71)64-38-52-96-92(54-64)82-46-36-68(58-100(82)120(96)72-27-15-8-16-28-72)112-108-106(114-102-84-48-40-74(122-2)60-88(84)90-62-76(124-4)42-50-86(90)104(102)116-108)110(126-112)66-34-44-80-78-30-18-20-32-94(78)118(98(80)56-66)70-23-11-6-12-24-70/h5-62H,1-4H3.

What are the key properties of 17-[6-[7-[5,10-dimethoxy-19-(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-phenylcarbazol-3-yl]-9-phenylcarbazol-2-yl]-5,10-dimethoxy-19-(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?

17-[6-[7-[5,10-dimethoxy-19-(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-phenylcarbazol-3-yl]-9-phenylcarbazol-2-yl]-5,10-dimethoxy-19-(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene has a molecular weight of 1655.98 g/mol, XLogP of 29.37, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[6-[7-[5,10-dimethoxy-19-(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-phenylcarbazol-3-yl]-9-phenylcarbazol-2-yl]-5,10-dimethoxy-19-(9-phenylcarbazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene is sourced from PubChem (CID 155466962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155466962 — identifiers, structure, computed properties (public domain)

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