10,10-dimethyl-30-[4-(2-phenylphenyl)phenyl]-30-azaoctacyclo[19.7.1.113,16.02,14.03,11.04,9.015,20.025,29]triaconta-1(28),2,4,6,8,11,13,15(20),16,18,21,23,25(29),26-tetradecaene

C₄₉H₃₃N — CID 155429749

About 10,10-dimethyl-30-[4-(2-phenylphenyl)phenyl]-30-azaoctacyclo[19.7.1.113,16.02,14.03,11.04,9.015,20.025,29]triaconta-1(28),2,4,6,8,11,13,15(20),16,18,21,23,25(29),26-tetradecaene

10,10-dimethyl-30-[4-(2-phenylphenyl)phenyl]-30-azaoctacyclo[19.7.1.113,16.02,14.03,11.04,9.015,20.025,29]triaconta-1(28),2,4,6,8,11,13,15(20),16,18,21,23,25(29),26-tetradecaene (PubChem CID 155429749) has the molecular formula C₄₉H₃₃N and a molecular weight of 635.81 g/mol. Its IUPAC name is 10,10-dimethyl-30-[4-(2-phenylphenyl)phenyl]-30-azaoctacyclo[19.7.1.113,16.02,14.03,11.04,9.015,20.025,29]triaconta-1(28),2,4,6,8,11,13,15(20),16,18,21,23,25(29),26-tetradecaene.

Molecular Properties

• Compound Name: 10,10-dimethyl-30-[4-(2-phenylphenyl)phenyl]-30-azaoctacyclo[19.7.1.113,16.02,14.03,11.04,9.015,20.025,29]triaconta-1(28),2,4,6,8,11,13,15(20),16,18,21,23,25(29),26-tetradecaene
• PubChem CID: 155429749
• Molecular Formula: C₄₉H₃₃N
• Molecular Weight: 635.81 g/mol
• Exact Mass: 635.26
• IUPAC Name: 10,10-dimethyl-30-[4-(2-phenylphenyl)phenyl]-30-azaoctacyclo[19.7.1.113,16.02,14.03,11.04,9.015,20.025,29]triaconta-1(28),2,4,6,8,11,13,15(20),16,18,21,23,25(29),26-tetradecaene
• SMILES: CC1(C)c2ccccc2-c2c1cc1c3c2-c2cccc4cccc(c24)-c2cccc(c23)n1-c1ccc(-c2ccccc2-c2ccccc2)cc1
• InChI: InChI=1S/C49H33N/c1-49(2)40-23-9-8-19-38(40)45-41(49)29-43-48-46-37(36-20-10-15-32-16-11-22-39(44(32)36)47(45)48)21-12-24-42(46)50(43)33-27-25-31(26-28-33)35-18-7-6-17-34(35)30-13-4-3-5-14-30/h3-29H,1-2H3
• InChIKey: VMYOOEAJLBFDEN-UHFFFAOYSA-N
• XLogP: 13.22
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.81
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-30-[4-(2-phenylphenyl)phenyl]-30-azaoctacyclo[19.7.1.113,16.02,14.03,11.04,9.015,20.025,29]triaconta-1(28),2,4,6,8,11,13,15(20),16,18,21,23,25(29),26-tetradecaene?

The IUPAC name of 10,10-dimethyl-30-[4-(2-phenylphenyl)phenyl]-30-azaoctacyclo[19.7.1.113,16.02,14.03,11.04,9.015,20.025,29]triaconta-1(28),2,4,6,8,11,13,15(20),16,18,21,23,25(29),26-tetradecaene (CID 155429749) is 10,10-dimethyl-30-[4-(2-phenylphenyl)phenyl]-30-azaoctacyclo[19.7.1.113,16.02,14.03,11.04,9.015,20.025,29]triaconta-1(28),2,4,6,8,11,13,15(20),16,18,21,23,25(29),26-tetradecaene.

What is the SMILES notation for 10,10-dimethyl-30-[4-(2-phenylphenyl)phenyl]-30-azaoctacyclo[19.7.1.113,16.02,14.03,11.04,9.015,20.025,29]triaconta-1(28),2,4,6,8,11,13,15(20),16,18,21,23,25(29),26-tetradecaene?

The canonical SMILES for 10,10-dimethyl-30-[4-(2-phenylphenyl)phenyl]-30-azaoctacyclo[19.7.1.113,16.02,14.03,11.04,9.015,20.025,29]triaconta-1(28),2,4,6,8,11,13,15(20),16,18,21,23,25(29),26-tetradecaene is CC1(C)c2ccccc2-c2c1cc1c3c2-c2cccc4cccc(c24)-c2cccc(c23)n1-c1ccc(-c2ccccc2-c2ccccc2)cc1.

What is the InChIKey of 10,10-dimethyl-30-[4-(2-phenylphenyl)phenyl]-30-azaoctacyclo[19.7.1.113,16.02,14.03,11.04,9.015,20.025,29]triaconta-1(28),2,4,6,8,11,13,15(20),16,18,21,23,25(29),26-tetradecaene?

The InChIKey is VMYOOEAJLBFDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N/c1-49(2)40-23-9-8-19-38(40)45-41(49)29-43-48-46-37(36-20-10-15-32-16-11-22-39(44(32)36)47(45)48)21-12-24-42(46)50(43)33-27-25-31(26-28-33)35-18-7-6-17-34(35)30-13-4-3-5-14-30/h3-29H,1-2H3.

What are the key properties of 10,10-dimethyl-30-[4-(2-phenylphenyl)phenyl]-30-azaoctacyclo[19.7.1.113,16.02,14.03,11.04,9.015,20.025,29]triaconta-1(28),2,4,6,8,11,13,15(20),16,18,21,23,25(29),26-tetradecaene?

10,10-dimethyl-30-[4-(2-phenylphenyl)phenyl]-30-azaoctacyclo[19.7.1.113,16.02,14.03,11.04,9.015,20.025,29]triaconta-1(28),2,4,6,8,11,13,15(20),16,18,21,23,25(29),26-tetradecaene has a molecular weight of 635.81 g/mol, XLogP of 13.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10,10-dimethyl-30-[4-(2-phenylphenyl)phenyl]-30-azaoctacyclo[19.7.1.113,16.02,14.03,11.04,9.015,20.025,29]triaconta-1(28),2,4,6,8,11,13,15(20),16,18,21,23,25(29),26-tetradecaene is sourced from PubChem (CID 155429749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155429749 — identifiers, structure, computed properties (public domain)

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