4-[12-(4-cyanophenyl)-2-(8-propan-2-ylnaphthalen-1-yl)chrysen-6-yl]benzonitrile

C45H30N2 — CID 118264597

IUPAC4-[12-(4-cyanophenyl)-2-(8-propan-2-ylnaphthalen-1-yl)chrysen-6-yl]benzonitrile
SMILESCC(C)c1cccc2cccc(-c3ccc4c(c3)c(-c3ccc(C#N)cc3)cc3c5ccccc5c(-c5ccc(C#N)cc5)cc43)c12
InChIInChI=1S/C45H30N2/c1-28(2)35-11-5-7-33-8-6-12-36(45(33)35)34-21-22-39-42(23-34)41(32-19-15-30(27-47)16-20-32)25-43-38-10-4-3-9-37(38)40(24-44(39)43)31-17-13-29(26-46)14-18-31/h3-25,28H,1-2H3
InChIKeyMSHLSHKZTGNUOV-UHFFFAOYSA-N
MW598.75 g/mol
LogP12.17
Rot. Bonds4

About 4-[12-(4-cyanophenyl)-2-(8-propan-2-ylnaphthalen-1-yl)chrysen-6-yl]benzonitrile

4-[12-(4-cyanophenyl)-2-(8-propan-2-ylnaphthalen-1-yl)chrysen-6-yl]benzonitrile (PubChem CID 118264597) has the molecular formula C45H30N2 and a molecular weight of 598.75 g/mol. Its IUPAC name is 4-[12-(4-cyanophenyl)-2-(8-propan-2-ylnaphthalen-1-yl)chrysen-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[12-(4-cyanophenyl)-2-(8-propan-2-ylnaphthalen-1-yl)chrysen-6-yl]benzonitrile
PubChem CID118264597
Molecular FormulaC45H30N2
Molecular Weight598.75 g/mol
Exact Mass598.24
IUPAC Name4-[12-(4-cyanophenyl)-2-(8-propan-2-ylnaphthalen-1-yl)chrysen-6-yl]benzonitrile
SMILESCC(C)c1cccc2cccc(-c3ccc4c(c3)c(-c3ccc(C#N)cc3)cc3c5ccccc5c(-c5ccc(C#N)cc5)cc43)c12
InChIInChI=1S/C45H30N2/c1-28(2)35-11-5-7-33-8-6-12-36(45(33)35)34-21-22-39-42(23-34)41(32-19-15-30(27-47)16-20-32)25-43-38-10-4-3-9-37(38)40(24-44(39)43)31-17-13-29(26-46)14-18-31/h3-25,28H,1-2H3
InChIKeyMSHLSHKZTGNUOV-UHFFFAOYSA-N
XLogP12.17
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[1,3-bis(4-phenylphenyl)phenanthren-9-yl]benzonitrile
CID 148995684
3-[16-(3-cyanophenyl)-25-(4-cyanophenyl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile
CID 118268022
4-[3-[12-[3-(4-cyanophenyl)phenyl]chrysen-6-yl]phenyl]benzonitrile
CID 89036157
4-[16-(4-cyanophenyl)-10-isocyano-7-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-tetradecaenyl]benzonitrile
CID 123275587
4-phenanthren-9-ylbenzonitrile
CID 89027020
6-chrysen-6-ylnaphthalene-2-carbonitrile
CID 89027108
4-[3,6,8-tri(phenanthren-9-yl)pyren-1-yl]benzonitrile
CID 59391266
4-[4-[8-(4-methylphenyl)naphthalen-1-yl]phenyl]benzonitrile
CID 155443203
4-[12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]chrysen-6-yl]benzonitrile
CID 167057072
4-[4-[7,16-bis(4-cyanophenyl)-23-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20(28),21,23,25-tetradecaenyl]-3,5-dimethylphenyl]benzonitrile
CID 118264576
4-[7-[3-(2,4-diphenylphenyl)phenyl]triphenylen-2-yl]benzonitrile
CID 139394624
4-[12-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]chrysen-6-yl]benzonitrile
CID 167057075

Frequently Asked Questions

What is the IUPAC name of 4-[12-(4-cyanophenyl)-2-(8-propan-2-ylnaphthalen-1-yl)chrysen-6-yl]benzonitrile?
The IUPAC name of 4-[12-(4-cyanophenyl)-2-(8-propan-2-ylnaphthalen-1-yl)chrysen-6-yl]benzonitrile (CID 118264597) is 4-[12-(4-cyanophenyl)-2-(8-propan-2-ylnaphthalen-1-yl)chrysen-6-yl]benzonitrile.
What is the SMILES notation for 4-[12-(4-cyanophenyl)-2-(8-propan-2-ylnaphthalen-1-yl)chrysen-6-yl]benzonitrile?
The canonical SMILES for 4-[12-(4-cyanophenyl)-2-(8-propan-2-ylnaphthalen-1-yl)chrysen-6-yl]benzonitrile is CC(C)c1cccc2cccc(-c3ccc4c(c3)c(-c3ccc(C#N)cc3)cc3c5ccccc5c(-c5ccc(C#N)cc5)cc43)c12.
What is the InChIKey of 4-[12-(4-cyanophenyl)-2-(8-propan-2-ylnaphthalen-1-yl)chrysen-6-yl]benzonitrile?
The InChIKey is MSHLSHKZTGNUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N2/c1-28(2)35-11-5-7-33-8-6-12-36(45(33)35)34-21-22-39-42(23-34)41(32-19-15-30(27-47)16-20-32)25-43-38-10-4-3-9-37(38)40(24-44(39)43)31-17-13-29(26-46)14-18-31/h3-25,28H,1-2H3.
What are the key properties of 4-[12-(4-cyanophenyl)-2-(8-propan-2-ylnaphthalen-1-yl)chrysen-6-yl]benzonitrile?
4-[12-(4-cyanophenyl)-2-(8-propan-2-ylnaphthalen-1-yl)chrysen-6-yl]benzonitrile has a molecular weight of 598.75 g/mol, XLogP of 12.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-(4-cyanophenyl)-2-(8-propan-2-ylnaphthalen-1-yl)chrysen-6-yl]benzonitrile is sourced from PubChem (CID 118264597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).