16-(2,6-dimethyl-10-phenylanthracen-9-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene-5,10-dicarbonitrile

C45H31N3 — CID 146434700

IUPAC16-(2,6-dimethyl-10-phenylanthracen-9-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene-5,10-dicarbonitrile
SMILESCc1ccc2c(-c3ccc4c(c3)C(C)(C)c3cc(C#N)cc5c6cc(C#N)ccc6n-4c35)c3cc(C)ccc3c(-c3ccccc3)c2c1
InChIInChI=1S/C45H31N3/c1-26-11-15-33-35(18-26)42(30-8-6-5-7-9-30)32-14-10-27(2)19-36(32)43(33)31-13-17-41-38(23-31)45(3,4)39-22-29(25-47)21-37-34-20-28(24-46)12-16-40(34)48(41)44(37)39/h5-23H,1-4H3
InChIKeyVHEOUSIWGRTARA-UHFFFAOYSA-N
MW613.76 g/mol
LogP11.42
Rot. Bonds2

About 16-(2,6-dimethyl-10-phenylanthracen-9-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene-5,10-dicarbonitrile

16-(2,6-dimethyl-10-phenylanthracen-9-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene-5,10-dicarbonitrile (PubChem CID 146434700) has the molecular formula C45H31N3 and a molecular weight of 613.76 g/mol. Its IUPAC name is 16-(2,6-dimethyl-10-phenylanthracen-9-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene-5,10-dicarbonitrile.

Molecular Properties

Compound Name16-(2,6-dimethyl-10-phenylanthracen-9-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene-5,10-dicarbonitrile
PubChem CID146434700
Molecular FormulaC45H31N3
Molecular Weight613.76 g/mol
Exact Mass613.25
IUPAC Name16-(2,6-dimethyl-10-phenylanthracen-9-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene-5,10-dicarbonitrile
SMILESCc1ccc2c(-c3ccc4c(c3)C(C)(C)c3cc(C#N)cc5c6cc(C#N)ccc6n-4c35)c3cc(C)ccc3c(-c3ccccc3)c2c1
InChIInChI=1S/C45H31N3/c1-26-11-15-33-35(18-26)42(30-8-6-5-7-9-30)32-14-10-27(2)19-36(32)43(33)31-13-17-41-38(23-31)45(3,4)39-22-29(25-47)21-37-34-20-28(24-46)12-16-40(34)48(41)44(37)39/h5-23H,1-4H3
InChIKeyVHEOUSIWGRTARA-UHFFFAOYSA-N
XLogP11.42
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 16-(2,6-dimethyl-10-phenylanthracen-9-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene-5,10-dicarbonitrile with MolForge

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Related Compounds

11-(2,6-dimethyl-10-phenylanthracen-9-yl)-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-5-carbonitrile
CID 146434699
5,10,13,13-tetramethyl-16-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 164799461
16-dibenzofuran-3-yl-5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 164799453
5,10,16-tri(anthracen-9-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 89074288
9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-methylcarbazole-3-carbonitrile
CID 146652846
9-[3-cyano-5-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336187
6-methyl-9-phenylcarbazole-2-carbonitrile
CID 129176191
3-methyl-9-[4-(3-methyl-10-phenylanthracen-9-yl)phenyl]carbazole
CID 59844582
3-methyl-9-[4-(3-methyl-10-phenylanthracen-9-yl)phenyl]carbazole;3-methyl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 159365234
3,6-dimethyl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole;3-methyl-9-[4-(3-methyl-10-phenylanthracen-9-yl)phenyl]carbazole;3-methyl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 157052187
6-(9,9-dimethylxanthen-2-yl)-9-(4-methylphenyl)carbazole-3-carbonitrile
CID 121297434
3-[4,6-bis(3,6-dimethylcarbazol-9-yl)-1,3,5-triazin-2-yl]-4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 170444671

Frequently Asked Questions

What is the IUPAC name of 16-(2,6-dimethyl-10-phenylanthracen-9-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene-5,10-dicarbonitrile?
The IUPAC name of 16-(2,6-dimethyl-10-phenylanthracen-9-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene-5,10-dicarbonitrile (CID 146434700) is 16-(2,6-dimethyl-10-phenylanthracen-9-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene-5,10-dicarbonitrile.
What is the SMILES notation for 16-(2,6-dimethyl-10-phenylanthracen-9-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene-5,10-dicarbonitrile?
The canonical SMILES for 16-(2,6-dimethyl-10-phenylanthracen-9-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene-5,10-dicarbonitrile is Cc1ccc2c(-c3ccc4c(c3)C(C)(C)c3cc(C#N)cc5c6cc(C#N)ccc6n-4c35)c3cc(C)ccc3c(-c3ccccc3)c2c1.
What is the InChIKey of 16-(2,6-dimethyl-10-phenylanthracen-9-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene-5,10-dicarbonitrile?
The InChIKey is VHEOUSIWGRTARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3/c1-26-11-15-33-35(18-26)42(30-8-6-5-7-9-30)32-14-10-27(2)19-36(32)43(33)31-13-17-41-38(23-31)45(3,4)39-22-29(25-47)21-37-34-20-28(24-46)12-16-40(34)48(41)44(37)39/h5-23H,1-4H3.
What are the key properties of 16-(2,6-dimethyl-10-phenylanthracen-9-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene-5,10-dicarbonitrile?
16-(2,6-dimethyl-10-phenylanthracen-9-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene-5,10-dicarbonitrile has a molecular weight of 613.76 g/mol, XLogP of 11.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2,6-dimethyl-10-phenylanthracen-9-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene-5,10-dicarbonitrile is sourced from PubChem (CID 146434700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).