4-[16-(4-cyanophenyl)-12,12,20,20-tetramethyl-2-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]benzonitrile

C46H32N2 — CID 89024618

IUPAC4-[16-(4-cyanophenyl)-12,12,20,20-tetramethyl-2-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]benzonitrile
SMILESCC1(C)c2ccccc2-c2cc3c(-c4ccc(C#N)cc4)c4cc5c(cc4c(-c4ccc(C#N)cc4)c3cc21)C(C)(C)c1ccccc1-5
InChIInChI=1S/C46H32N2/c1-45(2)39-11-7-5-9-31(39)33-21-35-37(23-41(33)45)44(30-19-15-28(26-48)16-20-30)38-24-42-34(32-10-6-8-12-40(32)46(42,3)4)22-36(38)43(35)29-17-13-27(25-47)14-18-29/h5-24H,1-4H3
InChIKeyJWCKATSMFLHFCD-UHFFFAOYSA-N
MW612.78 g/mol
LogP11.68
Rot. Bonds2

About 4-[16-(4-cyanophenyl)-12,12,20,20-tetramethyl-2-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]benzonitrile

4-[16-(4-cyanophenyl)-12,12,20,20-tetramethyl-2-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]benzonitrile (PubChem CID 89024618) has the molecular formula C46H32N2 and a molecular weight of 612.78 g/mol. Its IUPAC name is 4-[16-(4-cyanophenyl)-12,12,20,20-tetramethyl-2-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]benzonitrile.

Molecular Properties

Compound Name4-[16-(4-cyanophenyl)-12,12,20,20-tetramethyl-2-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]benzonitrile
PubChem CID89024618
Molecular FormulaC46H32N2
Molecular Weight612.78 g/mol
Exact Mass612.26
IUPAC Name4-[16-(4-cyanophenyl)-12,12,20,20-tetramethyl-2-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]benzonitrile
SMILESCC1(C)c2ccccc2-c2cc3c(-c4ccc(C#N)cc4)c4cc5c(cc4c(-c4ccc(C#N)cc4)c3cc21)C(C)(C)c1ccccc1-5
InChIInChI=1S/C46H32N2/c1-45(2)39-11-7-5-9-31(39)33-21-35-37(23-41(33)45)44(30-19-15-28(26-48)16-20-30)38-24-42-34(32-10-6-8-12-40(32)46(42,3)4)22-36(38)43(35)29-17-13-27(25-47)14-18-29/h5-24H,1-4H3
InChIKeyJWCKATSMFLHFCD-UHFFFAOYSA-N
XLogP11.68
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.78
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-[16-(4-cyanophenyl)-12,12,20,20-tetramethyl-2-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]benzonitrile with MolForge

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Related Compounds

2-[5-[14-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-2-pyridinyl]pyridine-4-carbonitrile
CID 118397272
3,6-bis(4-cyanophenyl)-4,5-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,2-dicarbonitrile
CID 167165436
2,5-bis(4-cyanophenyl)-4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 164819642
3-[10-[4-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]benzonitrile
CID 89026938
4-[5-(9,9-dimethylfluoren-2-yl)benzo[c]phenanthren-8-yl]benzonitrile
CID 89027078
17-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 58175387
4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163486179
10,10-dimethyl-17-naphthalen-2-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 58175422
3-[4-[10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]phenyl]benzonitrile
CID 167178488
4-[3-[9-[4-(9,9-dimethylfluoren-3-yl)phenyl]carbazol-3-yl]carbazol-9-yl]benzonitrile
CID 118449201
7-[4-[7-(4-cyanophenyl)-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 170276569
4-carbazol-9-yl-3-[5-cyano-2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile
CID 129300013

Frequently Asked Questions

What is the IUPAC name of 4-[16-(4-cyanophenyl)-12,12,20,20-tetramethyl-2-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]benzonitrile?
The IUPAC name of 4-[16-(4-cyanophenyl)-12,12,20,20-tetramethyl-2-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]benzonitrile (CID 89024618) is 4-[16-(4-cyanophenyl)-12,12,20,20-tetramethyl-2-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]benzonitrile.
What is the SMILES notation for 4-[16-(4-cyanophenyl)-12,12,20,20-tetramethyl-2-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]benzonitrile?
The canonical SMILES for 4-[16-(4-cyanophenyl)-12,12,20,20-tetramethyl-2-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]benzonitrile is CC1(C)c2ccccc2-c2cc3c(-c4ccc(C#N)cc4)c4cc5c(cc4c(-c4ccc(C#N)cc4)c3cc21)C(C)(C)c1ccccc1-5.
What is the InChIKey of 4-[16-(4-cyanophenyl)-12,12,20,20-tetramethyl-2-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]benzonitrile?
The InChIKey is JWCKATSMFLHFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N2/c1-45(2)39-11-7-5-9-31(39)33-21-35-37(23-41(33)45)44(30-19-15-28(26-48)16-20-30)38-24-42-34(32-10-6-8-12-40(32)46(42,3)4)22-36(38)43(35)29-17-13-27(25-47)14-18-29/h5-24H,1-4H3.
What are the key properties of 4-[16-(4-cyanophenyl)-12,12,20,20-tetramethyl-2-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]benzonitrile?
4-[16-(4-cyanophenyl)-12,12,20,20-tetramethyl-2-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]benzonitrile has a molecular weight of 612.78 g/mol, XLogP of 11.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[16-(4-cyanophenyl)-12,12,20,20-tetramethyl-2-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]benzonitrile is sourced from PubChem (CID 89024618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).