9-[4-(14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)phenyl]-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene

C55H36N2 — CID 163983384

About 9-[4-(14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)phenyl]-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene

9-[4-(14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)phenyl]-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene (PubChem CID 163983384) has the molecular formula C55H36N2 and a molecular weight of 724.91 g/mol. Its IUPAC name is 9-[4-(14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)phenyl]-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 9-[4-(14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)phenyl]-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene
• PubChem CID: 163983384
• Molecular Formula: C55H36N2
• Molecular Weight: 724.91 g/mol
• Exact Mass: 724.29
• IUPAC Name: 9-[4-(14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)phenyl]-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene
• SMILES: CC1(C)c2ccccc2-c2c1ccc1c2c2cc(-c3ccc(-n4c5ccccc5c5c6cccc7c6c(cc54)-c4ccccc4-7)cc3)ccc2n1-c1ccccc1
• InChI: InChI=1S/C55H36N2/c1-55(2)45-21-10-8-17-40(45)53-46(55)28-30-49-54(53)44-31-34(25-29-48(44)56(49)35-13-4-3-5-14-35)33-23-26-36(27-24-33)57-47-22-11-9-18-41(47)52-42-20-12-19-39-37-15-6-7-16-38(37)43(51(39)42)32-50(52)57/h3-32H,1-2H3
• InChIKey: TUEZGEVJZAJVSF-UHFFFAOYSA-N
• XLogP: 14.65
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.91
LogP ≤ 5	14.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 9-[4-(14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)phenyl]-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene?

The IUPAC name of 9-[4-(14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)phenyl]-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene (CID 163983384) is 9-[4-(14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)phenyl]-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene.

What is the SMILES notation for 9-[4-(14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)phenyl]-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene?

The canonical SMILES for 9-[4-(14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)phenyl]-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene is CC1(C)c2ccccc2-c2c1ccc1c2c2cc(-c3ccc(-n4c5ccccc5c5c6cccc7c6c(cc54)-c4ccccc4-7)cc3)ccc2n1-c1ccccc1.

What is the InChIKey of 9-[4-(14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)phenyl]-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene?

The InChIKey is TUEZGEVJZAJVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N2/c1-55(2)45-21-10-8-17-40(45)53-46(55)28-30-49-54(53)44-31-34(25-29-48(44)56(49)35-13-4-3-5-14-35)33-23-26-36(27-24-33)57-47-22-11-9-18-41(47)52-42-20-12-19-39-37-15-6-7-16-38(37)43(51(39)42)32-50(52)57/h3-32H,1-2H3.

What are the key properties of 9-[4-(14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)phenyl]-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene?

9-[4-(14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)phenyl]-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene has a molecular weight of 724.91 g/mol, XLogP of 14.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)phenyl]-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene is sourced from PubChem (CID 163983384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).