22-[5-(10-iodo-10-methyl-14-azapentacyclo[11.9.0.03,11.04,9.015,20]docosa-1,3(11),4,6,8,12,15,17,19,21-decaen-14-yl)-3-pyridinyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

C53H35IN4 — CID 118685267

About 22-[5-(10-iodo-10-methyl-14-azapentacyclo[11.9.0.03,11.04,9.015,20]docosa-1,3(11),4,6,8,12,15,17,19,21-decaen-14-yl)-3-pyridinyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

22-[5-(10-iodo-10-methyl-14-azapentacyclo[11.9.0.03,11.04,9.015,20]docosa-1,3(11),4,6,8,12,15,17,19,21-decaen-14-yl)-3-pyridinyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (PubChem CID 118685267) has the molecular formula C53H35IN4 and a molecular weight of 854.80 g/mol. Its IUPAC name is 22-[5-(10-iodo-10-methyl-14-azapentacyclo[11.9.0.03,11.04,9.015,20]docosa-1,3(11),4,6,8,12,15,17,19,21-decaen-14-yl)-3-pyridinyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

Molecular Properties

• Compound Name: 22-[5-(10-iodo-10-methyl-14-azapentacyclo[11.9.0.03,11.04,9.015,20]docosa-1,3(11),4,6,8,12,15,17,19,21-decaen-14-yl)-3-pyridinyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
• PubChem CID: 118685267
• Molecular Formula: C53H35IN4
• Molecular Weight: 854.80 g/mol
• Exact Mass: 854.19
• IUPAC Name: 22-[5-(10-iodo-10-methyl-14-azapentacyclo[11.9.0.03,11.04,9.015,20]docosa-1,3(11),4,6,8,12,15,17,19,21-decaen-14-yl)-3-pyridinyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
• SMILES: CC1(I)c2ccccc2-c2cc3c(cc21)N(c1cncc(-n2c4c(c5ccccc52)-c2ccccc2N(c2ccccc2)c2ccccc2-4)c1)c1ccccc1C=C3
• InChI: InChI=1S/C53H35IN4/c1-53(54)44-22-10-6-18-39(44)43-29-35-28-27-34-15-5-11-23-46(34)57(50(35)31-45(43)53)37-30-38(33-55-32-37)58-48-25-13-8-20-41(48)51-40-19-7-12-24-47(40)56(36-16-3-2-4-17-36)49-26-14-9-21-42(49)52(51)58/h2-33H,1H3
• InChIKey: IZVBUICDQJZIGJ-UHFFFAOYSA-N
• XLogP: 14.78
• TPSA: 24.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.80
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 22-[5-(10-iodo-10-methyl-14-azapentacyclo[11.9.0.03,11.04,9.015,20]docosa-1,3(11),4,6,8,12,15,17,19,21-decaen-14-yl)-3-pyridinyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The IUPAC name of 22-[5-(10-iodo-10-methyl-14-azapentacyclo[11.9.0.03,11.04,9.015,20]docosa-1,3(11),4,6,8,12,15,17,19,21-decaen-14-yl)-3-pyridinyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (CID 118685267) is 22-[5-(10-iodo-10-methyl-14-azapentacyclo[11.9.0.03,11.04,9.015,20]docosa-1,3(11),4,6,8,12,15,17,19,21-decaen-14-yl)-3-pyridinyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

What is the SMILES notation for 22-[5-(10-iodo-10-methyl-14-azapentacyclo[11.9.0.03,11.04,9.015,20]docosa-1,3(11),4,6,8,12,15,17,19,21-decaen-14-yl)-3-pyridinyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The canonical SMILES for 22-[5-(10-iodo-10-methyl-14-azapentacyclo[11.9.0.03,11.04,9.015,20]docosa-1,3(11),4,6,8,12,15,17,19,21-decaen-14-yl)-3-pyridinyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is CC1(I)c2ccccc2-c2cc3c(cc21)N(c1cncc(-n2c4c(c5ccccc52)-c2ccccc2N(c2ccccc2)c2ccccc2-4)c1)c1ccccc1C=C3.

What is the InChIKey of 22-[5-(10-iodo-10-methyl-14-azapentacyclo[11.9.0.03,11.04,9.015,20]docosa-1,3(11),4,6,8,12,15,17,19,21-decaen-14-yl)-3-pyridinyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The InChIKey is IZVBUICDQJZIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35IN4/c1-53(54)44-22-10-6-18-39(44)43-29-35-28-27-34-15-5-11-23-46(34)57(50(35)31-45(43)53)37-30-38(33-55-32-37)58-48-25-13-8-20-41(48)51-40-19-7-12-24-47(40)56(36-16-3-2-4-17-36)49-26-14-9-21-42(49)52(51)58/h2-33H,1H3.

What are the key properties of 22-[5-(10-iodo-10-methyl-14-azapentacyclo[11.9.0.03,11.04,9.015,20]docosa-1,3(11),4,6,8,12,15,17,19,21-decaen-14-yl)-3-pyridinyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

22-[5-(10-iodo-10-methyl-14-azapentacyclo[11.9.0.03,11.04,9.015,20]docosa-1,3(11),4,6,8,12,15,17,19,21-decaen-14-yl)-3-pyridinyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene has a molecular weight of 854.80 g/mol, XLogP of 14.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[5-(10-iodo-10-methyl-14-azapentacyclo[11.9.0.03,11.04,9.015,20]docosa-1,3(11),4,6,8,12,15,17,19,21-decaen-14-yl)-3-pyridinyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is sourced from PubChem (CID 118685267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).