7,16-bis(4-cyano-2,6-dimethylphenyl)heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaene-10-carbonitrile

C47H29N3 — CID 118267415

About 7,16-bis(4-cyano-2,6-dimethylphenyl)heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaene-10-carbonitrile

7,16-bis(4-cyano-2,6-dimethylphenyl)heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaene-10-carbonitrile (PubChem CID 118267415) has the molecular formula C47H29N3 and a molecular weight of 635.77 g/mol. Its IUPAC name is 7,16-bis(4-cyano-2,6-dimethylphenyl)heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaene-10-carbonitrile.

Molecular Properties

• Compound Name: 7,16-bis(4-cyano-2,6-dimethylphenyl)heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaene-10-carbonitrile
• PubChem CID: 118267415
• Molecular Formula: C47H29N3
• Molecular Weight: 635.77 g/mol
• Exact Mass: 635.24
• IUPAC Name: 7,16-bis(4-cyano-2,6-dimethylphenyl)heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaene-10-carbonitrile
• SMILES: Cc1cc(C#N)cc(C)c1-c1cc2c3cc4c(cc3c(-c3c(C)cc(C#N)cc3C)cc2c2ccc(C#N)cc12)-c1cccc2cccc-4c12
• InChI: InChI=1S/C47H29N3/c1-25-13-30(23-49)14-26(2)45(25)43-21-41-37(33-12-11-29(22-48)17-36(33)43)20-44(46-27(3)15-31(24-50)16-28(46)4)42-19-39-35-10-6-8-32-7-5-9-34(47(32)35)38(39)18-40(41)42/h5-21H,1-4H3
• InChIKey: LPNDVHMDAQPKPV-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 71.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.77
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,16-bis(4-cyano-2,6-dimethylphenyl)heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaene-10-carbonitrile?

The IUPAC name of 7,16-bis(4-cyano-2,6-dimethylphenyl)heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaene-10-carbonitrile (CID 118267415) is 7,16-bis(4-cyano-2,6-dimethylphenyl)heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaene-10-carbonitrile.

What is the SMILES notation for 7,16-bis(4-cyano-2,6-dimethylphenyl)heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaene-10-carbonitrile?

The canonical SMILES for 7,16-bis(4-cyano-2,6-dimethylphenyl)heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaene-10-carbonitrile is Cc1cc(C#N)cc(C)c1-c1cc2c3cc4c(cc3c(-c3c(C)cc(C#N)cc3C)cc2c2ccc(C#N)cc12)-c1cccc2cccc-4c12.

What is the InChIKey of 7,16-bis(4-cyano-2,6-dimethylphenyl)heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaene-10-carbonitrile?

The InChIKey is LPNDVHMDAQPKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3/c1-25-13-30(23-49)14-26(2)45(25)43-21-41-37(33-12-11-29(22-48)17-36(33)43)20-44(46-27(3)15-31(24-50)16-28(46)4)42-19-39-35-10-6-8-32-7-5-9-34(47(32)35)38(39)18-40(41)42/h5-21H,1-4H3.

What are the key properties of 7,16-bis(4-cyano-2,6-dimethylphenyl)heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaene-10-carbonitrile?

7,16-bis(4-cyano-2,6-dimethylphenyl)heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaene-10-carbonitrile has a molecular weight of 635.77 g/mol, XLogP of 12.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7,16-bis(4-cyano-2,6-dimethylphenyl)heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaene-10-carbonitrile is sourced from PubChem (CID 118267415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).