3-[8-(4-phenylphenyl)-7,9-diazatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-6-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene

C53H32N4 — CID 134404368

About 3-[8-(4-phenylphenyl)-7,9-diazatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-6-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene

3-[8-(4-phenylphenyl)-7,9-diazatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-6-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene (PubChem CID 134404368) has the molecular formula C53H32N4 and a molecular weight of 724.87 g/mol. Its IUPAC name is 3-[8-(4-phenylphenyl)-7,9-diazatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-6-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 3-[8-(4-phenylphenyl)-7,9-diazatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-6-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
• PubChem CID: 134404368
• Molecular Formula: C53H32N4
• Molecular Weight: 724.87 g/mol
• Exact Mass: 724.26
• IUPAC Name: 3-[8-(4-phenylphenyl)-7,9-diazatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-6-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
• SMILES: c1ccc(-c2ccc(-c3nc4c(c(-n5c6c7ccccc7ccc6c6cc7c8ccccc8n8c9ccccc9c(c65)c78)n3)C3CC3c3ccccc3-4)cc2)cc1
• InChI: InChI=1S/C53H32N4/c1-2-12-30(13-3-1)31-22-24-33(25-23-31)52-54-48-37-18-7-6-16-35(37)40-28-41(40)46(48)53(55-52)57-49-34-15-5-4-14-32(34)26-27-38(49)43-29-42-36-17-8-10-20-44(36)56-45-21-11-9-19-39(45)47(50(42)56)51(43)57/h1-27,29,40-41H,28H2
• InChIKey: JTJRZDUXLAWGIO-UHFFFAOYSA-N
• XLogP: 13.46
• TPSA: 35.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.87
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[8-(4-phenylphenyl)-7,9-diazatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-6-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene?

The IUPAC name of 3-[8-(4-phenylphenyl)-7,9-diazatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-6-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene (CID 134404368) is 3-[8-(4-phenylphenyl)-7,9-diazatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-6-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene.

What is the SMILES notation for 3-[8-(4-phenylphenyl)-7,9-diazatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-6-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene?

The canonical SMILES for 3-[8-(4-phenylphenyl)-7,9-diazatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-6-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene is c1ccc(-c2ccc(-c3nc4c(c(-n5c6c7ccccc7ccc6c6cc7c8ccccc8n8c9ccccc9c(c65)c78)n3)C3CC3c3ccccc3-4)cc2)cc1.

What is the InChIKey of 3-[8-(4-phenylphenyl)-7,9-diazatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-6-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene?

The InChIKey is JTJRZDUXLAWGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4/c1-2-12-30(13-3-1)31-22-24-33(25-23-31)52-54-48-37-18-7-6-16-35(37)40-28-41(40)46(48)53(55-52)57-49-34-15-5-4-14-32(34)26-27-38(49)43-29-42-36-17-8-10-20-44(36)56-45-21-11-9-19-39(45)47(50(42)56)51(43)57/h1-27,29,40-41H,28H2.

What are the key properties of 3-[8-(4-phenylphenyl)-7,9-diazatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-6-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene?

3-[8-(4-phenylphenyl)-7,9-diazatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-6-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene has a molecular weight of 724.87 g/mol, XLogP of 13.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(4-phenylphenyl)-7,9-diazatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-6-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene is sourced from PubChem (CID 134404368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).