1,3,10,12-tetraphenylpentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene-19,20-dicarbonitrile

C46H30N2 — CID 139244735

IUPAC1,3,10,12-tetraphenylpentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene-19,20-dicarbonitrile
SMILESN#CC1C(C#N)C2(c3ccccc3)c3ccccc3C1(c1ccccc1)c1c2c(-c2ccccc2)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C46H30N2/c47-29-39-40(30-48)46(34-23-11-4-12-24-34)38-28-16-15-27-37(38)45(39,33-21-9-3-10-22-33)43-41(31-17-5-1-6-18-31)35-25-13-14-26-36(35)42(44(43)46)32-19-7-2-8-20-32/h1-28,39-40H
InChIKeyMCEGACNVJPYVET-UHFFFAOYSA-N
MW610.76 g/mol
LogP10.45
Rot. Bonds4

About 1,3,10,12-tetraphenylpentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene-19,20-dicarbonitrile

1,3,10,12-tetraphenylpentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene-19,20-dicarbonitrile (PubChem CID 139244735) has the molecular formula C46H30N2 and a molecular weight of 610.76 g/mol. Its IUPAC name is 1,3,10,12-tetraphenylpentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene-19,20-dicarbonitrile.

Molecular Properties

Compound Name1,3,10,12-tetraphenylpentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene-19,20-dicarbonitrile
PubChem CID139244735
Molecular FormulaC46H30N2
Molecular Weight610.76 g/mol
Exact Mass610.24
IUPAC Name1,3,10,12-tetraphenylpentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene-19,20-dicarbonitrile
SMILESN#CC1C(C#N)C2(c3ccccc3)c3ccccc3C1(c1ccccc1)c1c2c(-c2ccccc2)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C46H30N2/c47-29-39-40(30-48)46(34-23-11-4-12-24-34)38-28-16-15-27-37(38)45(39,33-21-9-3-10-22-33)43-41(31-17-5-1-6-18-31)35-25-13-14-26-36(35)42(44(43)46)32-19-7-2-8-20-32/h1-28,39-40H
InChIKeyMCEGACNVJPYVET-UHFFFAOYSA-N
XLogP10.45
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.76
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,3,10,12-tetraphenylpentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene-19,20-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3,10,12-tetraphenylpentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene-19,20-dicarbonitrile?
The IUPAC name of 1,3,10,12-tetraphenylpentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene-19,20-dicarbonitrile (CID 139244735) is 1,3,10,12-tetraphenylpentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene-19,20-dicarbonitrile.
What is the SMILES notation for 1,3,10,12-tetraphenylpentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene-19,20-dicarbonitrile?
The canonical SMILES for 1,3,10,12-tetraphenylpentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene-19,20-dicarbonitrile is N#CC1C(C#N)C2(c3ccccc3)c3ccccc3C1(c1ccccc1)c1c2c(-c2ccccc2)c2ccccc2c1-c1ccccc1.
What is the InChIKey of 1,3,10,12-tetraphenylpentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene-19,20-dicarbonitrile?
The InChIKey is MCEGACNVJPYVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N2/c47-29-39-40(30-48)46(34-23-11-4-12-24-34)38-28-16-15-27-37(38)45(39,33-21-9-3-10-22-33)43-41(31-17-5-1-6-18-31)35-25-13-14-26-36(35)42(44(43)46)32-19-7-2-8-20-32/h1-28,39-40H.
What are the key properties of 1,3,10,12-tetraphenylpentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene-19,20-dicarbonitrile?
1,3,10,12-tetraphenylpentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene-19,20-dicarbonitrile has a molecular weight of 610.76 g/mol, XLogP of 10.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,10,12-tetraphenylpentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene-19,20-dicarbonitrile is sourced from PubChem (CID 139244735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).