12,12-dimethyl-9-(9-phenylcarbazol-3-yl)-9-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene

C51H36N2 — CID 137426337

About 12,12-dimethyl-9-(9-phenylcarbazol-3-yl)-9-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene

12,12-dimethyl-9-(9-phenylcarbazol-3-yl)-9-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene (PubChem CID 137426337) has the molecular formula C51H36N2 and a molecular weight of 676.86 g/mol. Its IUPAC name is 12,12-dimethyl-9-(9-phenylcarbazol-3-yl)-9-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene.

Molecular Properties

• Compound Name: 12,12-dimethyl-9-(9-phenylcarbazol-3-yl)-9-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene
• PubChem CID: 137426337
• Molecular Formula: C51H36N2
• Molecular Weight: 676.86 g/mol
• Exact Mass: 676.29
• IUPAC Name: 12,12-dimethyl-9-(9-phenylcarbazol-3-yl)-9-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene
• SMILES: CC1(C)c2ccccc2-c2c1c1c(c3cc4c(cc23)Cc2ccccc2C4)c2ccccc2n1-c1ccc2c(c1)c1ccccc1n2-c1ccccc1
• InChI: InChI=1S/C51H36N2/c1-51(2)43-21-11-8-19-38(43)47-41-28-33-26-31-14-6-7-15-32(31)27-34(33)29-42(41)48-39-20-10-13-23-45(39)53(50(48)49(47)51)36-24-25-46-40(30-36)37-18-9-12-22-44(37)52(46)35-16-4-3-5-17-35/h3-25,28-30H,26-27H2,1-2H3
• InChIKey: OQCRFJNXVMKANI-UHFFFAOYSA-N
• XLogP: 12.84
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.86
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-9-(9-phenylcarbazol-3-yl)-9-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene?

The IUPAC name of 12,12-dimethyl-9-(9-phenylcarbazol-3-yl)-9-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene (CID 137426337) is 12,12-dimethyl-9-(9-phenylcarbazol-3-yl)-9-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene.

What is the SMILES notation for 12,12-dimethyl-9-(9-phenylcarbazol-3-yl)-9-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene?

The canonical SMILES for 12,12-dimethyl-9-(9-phenylcarbazol-3-yl)-9-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene is CC1(C)c2ccccc2-c2c1c1c(c3cc4c(cc23)Cc2ccccc2C4)c2ccccc2n1-c1ccc2c(c1)c1ccccc1n2-c1ccccc1.

What is the InChIKey of 12,12-dimethyl-9-(9-phenylcarbazol-3-yl)-9-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene?

The InChIKey is OQCRFJNXVMKANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N2/c1-51(2)43-21-11-8-19-38(43)47-41-28-33-26-31-14-6-7-15-32(31)27-34(33)29-42(41)48-39-20-10-13-23-45(39)53(50(48)49(47)51)36-24-25-46-40(30-36)37-18-9-12-22-44(37)52(46)35-16-4-3-5-17-35/h3-25,28-30H,26-27H2,1-2H3.

What are the key properties of 12,12-dimethyl-9-(9-phenylcarbazol-3-yl)-9-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene?

12,12-dimethyl-9-(9-phenylcarbazol-3-yl)-9-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene has a molecular weight of 676.86 g/mol, XLogP of 12.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12,12-dimethyl-9-(9-phenylcarbazol-3-yl)-9-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.022,31.024,29]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,24,26,28,31-tetradecaene is sourced from PubChem (CID 137426337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).