14-(4,5-dimethyl-2-phenylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene

C46H39N — CID 155456712

About 14-(4,5-dimethyl-2-phenylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene

14-(4,5-dimethyl-2-phenylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene (PubChem CID 155456712) has the molecular formula C46H39N and a molecular weight of 605.83 g/mol. Its IUPAC name is 14-(4,5-dimethyl-2-phenylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene.

Molecular Properties

• Compound Name: 14-(4,5-dimethyl-2-phenylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene
• PubChem CID: 155456712
• Molecular Formula: C46H39N
• Molecular Weight: 605.83 g/mol
• Exact Mass: 605.31
• IUPAC Name: 14-(4,5-dimethyl-2-phenylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene
• SMILES: Cc1cc(-c2ccccc2)c(-c2cc3c4cc5cc(C(C)C)ccc5cc4n4c5cc6ccc(C(C)C)cc6cc5c(c2)c34)cc1C
• InChI: InChI=1S/C46H39N/c1-26(2)31-12-14-33-24-44-40(20-35(33)18-31)42-22-37(39-17-29(6)28(5)16-38(39)30-10-8-7-9-11-30)23-43-41-21-36-19-32(27(3)4)13-15-34(36)25-45(41)47(44)46(42)43/h7-27H,1-6H3
• InChIKey: JVNDBAWDSMPXCV-UHFFFAOYSA-N
• XLogP: 13.34
• TPSA: 4.41 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.83
LogP ≤ 5	13.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 14-(4,5-dimethyl-2-phenylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene?

The IUPAC name of 14-(4,5-dimethyl-2-phenylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene (CID 155456712) is 14-(4,5-dimethyl-2-phenylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene.

What is the SMILES notation for 14-(4,5-dimethyl-2-phenylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene?

The canonical SMILES for 14-(4,5-dimethyl-2-phenylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene is Cc1cc(-c2ccccc2)c(-c2cc3c4cc5cc(C(C)C)ccc5cc4n4c5cc6ccc(C(C)C)cc6cc5c(c2)c34)cc1C.

What is the InChIKey of 14-(4,5-dimethyl-2-phenylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene?

The InChIKey is JVNDBAWDSMPXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39N/c1-26(2)31-12-14-33-24-44-40(20-35(33)18-31)42-22-37(39-17-29(6)28(5)16-38(39)30-10-8-7-9-11-30)23-43-41-21-36-19-32(27(3)4)13-15-34(36)25-45(41)47(44)46(42)43/h7-27H,1-6H3.

What are the key properties of 14-(4,5-dimethyl-2-phenylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene?

14-(4,5-dimethyl-2-phenylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene has a molecular weight of 605.83 g/mol, XLogP of 13.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4,5-dimethyl-2-phenylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene is sourced from PubChem (CID 155456712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).