ethane;3,3,14,14,15,15,22-heptamethyl-22-azapentacyclo[11.9.0.02,10.04,9.016,21]docosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;9,9,14,21,21,22,22-heptamethyl-14-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;10,10,14,14,15,15,22-heptamethyl-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1(13),2,4,6,8,11,16,18,20-nonaene;15,22,22,23,23-pentamethyl-15-azapentacyclo[12.9.0.02,7.08,13.016,21]tricosa-1(14),2,4,6,8,10,12,16,18,20-decaene

C127H168N4 — CID 162177310

About ethane;3,3,14,14,15,15,22-heptamethyl-22-azapentacyclo[11.9.0.02,10.04,9.016,21]docosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;9,9,14,21,21,22,22-heptamethyl-14-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;10,10,14,14,15,15,22-heptamethyl-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1(13),2,4,6,8,11,16,18,20-nonaene;15,22,22,23,23-pentamethyl-15-azapentacyclo[12.9.0.02,7.08,13.016,21]tricosa-1(14),2,4,6,8,10,12,16,18,20-decaene

ethane;3,3,14,14,15,15,22-heptamethyl-22-azapentacyclo[11.9.0.02,10.04,9.016,21]docosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;9,9,14,21,21,22,22-heptamethyl-14-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;10,10,14,14,15,15,22-heptamethyl-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1(13),2,4,6,8,11,16,18,20-nonaene;15,22,22,23,23-pentamethyl-15-azapentacyclo[12.9.0.02,7.08,13.016,21]tricosa-1(14),2,4,6,8,10,12,16,18,20-decaene (PubChem CID 162177310) has the molecular formula C127H168N4 and a molecular weight of 1750.77 g/mol. Its IUPAC name is ethane;3,3,14,14,15,15,22-heptamethyl-22-azapentacyclo[11.9.0.02,10.04,9.016,21]docosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;9,9,14,21,21,22,22-heptamethyl-14-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;10,10,14,14,15,15,22-heptamethyl-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1(13),2,4,6,8,11,16,18,20-nonaene;15,22,22,23,23-pentamethyl-15-azapentacyclo[12.9.0.02,7.08,13.016,21]tricosa-1(14),2,4,6,8,10,12,16,18,20-decaene.

Molecular Properties

• Compound Name: ethane;3,3,14,14,15,15,22-heptamethyl-22-azapentacyclo[11.9.0.02,10.04,9.016,21]docosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;9,9,14,21,21,22,22-heptamethyl-14-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;10,10,14,14,15,15,22-heptamethyl-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1(13),2,4,6,8,11,16,18,20-nonaene;15,22,22,23,23-pentamethyl-15-azapentacyclo[12.9.0.02,7.08,13.016,21]tricosa-1(14),2,4,6,8,10,12,16,18,20-decaene
• PubChem CID: 162177310
• Molecular Formula: C127H168N4
• Molecular Weight: 1750.77 g/mol
• Exact Mass: 1749.33
• IUPAC Name: ethane;3,3,14,14,15,15,22-heptamethyl-22-azapentacyclo[11.9.0.02,10.04,9.016,21]docosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;9,9,14,21,21,22,22-heptamethyl-14-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;10,10,14,14,15,15,22-heptamethyl-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1(13),2,4,6,8,11,16,18,20-nonaene;15,22,22,23,23-pentamethyl-15-azapentacyclo[12.9.0.02,7.08,13.016,21]tricosa-1(14),2,4,6,8,10,12,16,18,20-decaene
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CN1c2ccccc2C(C)(C)C(C)(C)c2c1c1ccccc1c1ccccc21.CN1c2ccccc2C(C)(C)C(C)(C)c2c1ccc1c2-c2ccccc2C1(C)C.CN1c2ccccc2C(C)(C)C(C)(C)c2cc3c(cc21)-c1ccccc1C3(C)C.CN1c2ccccc2C(C)(C)C(C)(C)c2ccc3c(c21)C(C)(C)c1ccccc1-3
• InChI: InChI=1S/3C28H31N.C27H27N.8C2H6/c1-26(2)20-13-9-8-12-18(20)19-16-25-23(17-22(19)26)28(5,6)27(3,4)21-14-10-11-15-24(21)29(25)7;1-26(2)20-13-9-8-12-18(20)19-16-17-22-25(24(19)26)29(7)23-15-11-10-14-21(23)27(3,4)28(22,5)6;1-26(2)19-13-9-8-12-18(19)24-21(26)16-17-23-25(24)28(5,6)27(3,4)20-14-10-11-15-22(20)29(23)7;1-26(2)22-16-10-11-17-23(22)28(5)25-21-15-9-7-13-19(21)18-12-6-8-14-20(18)24(25)27(26,3)4;8*1-2/h3*8-17H,1-7H3;6-17H,1-5H3;8*1-2H3
• InChIKey: ZOOAOAMQLYKRFY-UHFFFAOYSA-N
• XLogP: 37.53
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1750.77
LogP ≤ 5	37.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;3,3,14,14,15,15,22-heptamethyl-22-azapentacyclo[11.9.0.02,10.04,9.016,21]docosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;9,9,14,21,21,22,22-heptamethyl-14-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;10,10,14,14,15,15,22-heptamethyl-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1(13),2,4,6,8,11,16,18,20-nonaene;15,22,22,23,23-pentamethyl-15-azapentacyclo[12.9.0.02,7.08,13.016,21]tricosa-1(14),2,4,6,8,10,12,16,18,20-decaene?

The IUPAC name of ethane;3,3,14,14,15,15,22-heptamethyl-22-azapentacyclo[11.9.0.02,10.04,9.016,21]docosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;9,9,14,21,21,22,22-heptamethyl-14-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;10,10,14,14,15,15,22-heptamethyl-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1(13),2,4,6,8,11,16,18,20-nonaene;15,22,22,23,23-pentamethyl-15-azapentacyclo[12.9.0.02,7.08,13.016,21]tricosa-1(14),2,4,6,8,10,12,16,18,20-decaene (CID 162177310) is ethane;3,3,14,14,15,15,22-heptamethyl-22-azapentacyclo[11.9.0.02,10.04,9.016,21]docosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;9,9,14,21,21,22,22-heptamethyl-14-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;10,10,14,14,15,15,22-heptamethyl-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1(13),2,4,6,8,11,16,18,20-nonaene;15,22,22,23,23-pentamethyl-15-azapentacyclo[12.9.0.02,7.08,13.016,21]tricosa-1(14),2,4,6,8,10,12,16,18,20-decaene.

What is the SMILES notation for ethane;3,3,14,14,15,15,22-heptamethyl-22-azapentacyclo[11.9.0.02,10.04,9.016,21]docosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;9,9,14,21,21,22,22-heptamethyl-14-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;10,10,14,14,15,15,22-heptamethyl-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1(13),2,4,6,8,11,16,18,20-nonaene;15,22,22,23,23-pentamethyl-15-azapentacyclo[12.9.0.02,7.08,13.016,21]tricosa-1(14),2,4,6,8,10,12,16,18,20-decaene?

The canonical SMILES for ethane;3,3,14,14,15,15,22-heptamethyl-22-azapentacyclo[11.9.0.02,10.04,9.016,21]docosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;9,9,14,21,21,22,22-heptamethyl-14-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;10,10,14,14,15,15,22-heptamethyl-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1(13),2,4,6,8,11,16,18,20-nonaene;15,22,22,23,23-pentamethyl-15-azapentacyclo[12.9.0.02,7.08,13.016,21]tricosa-1(14),2,4,6,8,10,12,16,18,20-decaene is CC.CC.CC.CC.CC.CC.CC.CC.CN1c2ccccc2C(C)(C)C(C)(C)c2c1c1ccccc1c1ccccc21.CN1c2ccccc2C(C)(C)C(C)(C)c2c1ccc1c2-c2ccccc2C1(C)C.CN1c2ccccc2C(C)(C)C(C)(C)c2cc3c(cc21)-c1ccccc1C3(C)C.CN1c2ccccc2C(C)(C)C(C)(C)c2ccc3c(c21)C(C)(C)c1ccccc1-3.

What is the InChIKey of ethane;3,3,14,14,15,15,22-heptamethyl-22-azapentacyclo[11.9.0.02,10.04,9.016,21]docosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;9,9,14,21,21,22,22-heptamethyl-14-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;10,10,14,14,15,15,22-heptamethyl-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1(13),2,4,6,8,11,16,18,20-nonaene;15,22,22,23,23-pentamethyl-15-azapentacyclo[12.9.0.02,7.08,13.016,21]tricosa-1(14),2,4,6,8,10,12,16,18,20-decaene?

The InChIKey is ZOOAOAMQLYKRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C28H31N.C27H27N.8C2H6/c1-26(2)20-13-9-8-12-18(20)19-16-25-23(17-22(19)26)28(5,6)27(3,4)21-14-10-11-15-24(21)29(25)7;1-26(2)20-13-9-8-12-18(20)19-16-17-22-25(24(19)26)29(7)23-15-11-10-14-21(23)27(3,4)28(22,5)6;1-26(2)19-13-9-8-12-18(19)24-21(26)16-17-23-25(24)28(5,6)27(3,4)20-14-10-11-15-22(20)29(23)7;1-26(2)22-16-10-11-17-23(22)28(5)25-21-15-9-7-13-19(21)18-12-6-8-14-20(18)24(25)27(26,3)4;8*1-2/h3*8-17H,1-7H3;6-17H,1-5H3;8*1-2H3.

What are the key properties of ethane;3,3,14,14,15,15,22-heptamethyl-22-azapentacyclo[11.9.0.02,10.04,9.016,21]docosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;9,9,14,21,21,22,22-heptamethyl-14-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;10,10,14,14,15,15,22-heptamethyl-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1(13),2,4,6,8,11,16,18,20-nonaene;15,22,22,23,23-pentamethyl-15-azapentacyclo[12.9.0.02,7.08,13.016,21]tricosa-1(14),2,4,6,8,10,12,16,18,20-decaene?

ethane;3,3,14,14,15,15,22-heptamethyl-22-azapentacyclo[11.9.0.02,10.04,9.016,21]docosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;9,9,14,21,21,22,22-heptamethyl-14-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;10,10,14,14,15,15,22-heptamethyl-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1(13),2,4,6,8,11,16,18,20-nonaene;15,22,22,23,23-pentamethyl-15-azapentacyclo[12.9.0.02,7.08,13.016,21]tricosa-1(14),2,4,6,8,10,12,16,18,20-decaene has a molecular weight of 1750.77 g/mol, XLogP of 37.53, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3,3,14,14,15,15,22-heptamethyl-22-azapentacyclo[11.9.0.02,10.04,9.016,21]docosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;9,9,14,21,21,22,22-heptamethyl-14-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;10,10,14,14,15,15,22-heptamethyl-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1(13),2,4,6,8,11,16,18,20-nonaene;15,22,22,23,23-pentamethyl-15-azapentacyclo[12.9.0.02,7.08,13.016,21]tricosa-1(14),2,4,6,8,10,12,16,18,20-decaene is sourced from PubChem (CID 162177310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).