12,12-dimethyl-7,17-bis(N-phenylanilino)pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-3-carbonitrile

C48H35N3 — CID 70835665

About 12,12-dimethyl-7,17-bis(N-phenylanilino)pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-3-carbonitrile

12,12-dimethyl-7,17-bis(N-phenylanilino)pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-3-carbonitrile (PubChem CID 70835665) has the molecular formula C48H35N3 and a molecular weight of 653.83 g/mol. Its IUPAC name is 12,12-dimethyl-7,17-bis(N-phenylanilino)pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-3-carbonitrile.

Molecular Properties

• Compound Name: 12,12-dimethyl-7,17-bis(N-phenylanilino)pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-3-carbonitrile
• PubChem CID: 70835665
• Molecular Formula: C48H35N3
• Molecular Weight: 653.83 g/mol
• Exact Mass: 653.28
• IUPAC Name: 12,12-dimethyl-7,17-bis(N-phenylanilino)pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-3-carbonitrile
• SMILES: CC1(C)c2cc3cc(N(c4ccccc4)c4ccccc4)ccc3cc2-c2c1cc1cc(N(c3ccccc3)c3ccccc3)ccc1c2C#N
• InChI: InChI=1S/C48H35N3/c1-48(2)45-30-34-27-40(50(36-15-7-3-8-16-36)37-17-9-4-10-18-37)24-23-33(34)29-43(45)47-44(32-49)42-26-25-41(28-35(42)31-46(47)48)51(38-19-11-5-12-20-38)39-21-13-6-14-22-39/h3-31H,1-2H3
• InChIKey: HSACUTULCVRUFO-UHFFFAOYSA-N
• XLogP: 13.11
• TPSA: 30.27 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.83
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-7,17-bis(N-phenylanilino)pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-3-carbonitrile?

The IUPAC name of 12,12-dimethyl-7,17-bis(N-phenylanilino)pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-3-carbonitrile (CID 70835665) is 12,12-dimethyl-7,17-bis(N-phenylanilino)pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-3-carbonitrile.

What is the SMILES notation for 12,12-dimethyl-7,17-bis(N-phenylanilino)pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-3-carbonitrile?

The canonical SMILES for 12,12-dimethyl-7,17-bis(N-phenylanilino)pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-3-carbonitrile is CC1(C)c2cc3cc(N(c4ccccc4)c4ccccc4)ccc3cc2-c2c1cc1cc(N(c3ccccc3)c3ccccc3)ccc1c2C#N.

What is the InChIKey of 12,12-dimethyl-7,17-bis(N-phenylanilino)pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-3-carbonitrile?

The InChIKey is HSACUTULCVRUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35N3/c1-48(2)45-30-34-27-40(50(36-15-7-3-8-16-36)37-17-9-4-10-18-37)24-23-33(34)29-43(45)47-44(32-49)42-26-25-41(28-35(42)31-46(47)48)51(38-19-11-5-12-20-38)39-21-13-6-14-22-39/h3-31H,1-2H3.

What are the key properties of 12,12-dimethyl-7,17-bis(N-phenylanilino)pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-3-carbonitrile?

12,12-dimethyl-7,17-bis(N-phenylanilino)pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-3-carbonitrile has a molecular weight of 653.83 g/mol, XLogP of 13.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12,12-dimethyl-7,17-bis(N-phenylanilino)pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-3-carbonitrile is sourced from PubChem (CID 70835665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).