4-[3-(10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,18,20-nonaen-14-yl)phenyl]benzonitrile

C45H30N2 — CID 144990056

IUPAC4-[3-(10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,18,20-nonaen-14-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(C3=NC4CC=CC=C4c4cc5c(cc43)C(c3ccccc3)(c3ccccc3)c3ccccc3-5)c2)cc1
InChIInChI=1S/C45H30N2/c46-29-30-22-24-31(25-23-30)32-12-11-13-33(26-32)44-40-28-42-39(27-38(40)37-19-8-10-21-43(37)47-44)36-18-7-9-20-41(36)45(42,34-14-3-1-4-15-34)35-16-5-2-6-17-35/h1-20,22-28,43H,21H2
InChIKeyRBGCKMLNIYGLDR-UHFFFAOYSA-N
MW598.75 g/mol
LogP10.15
Rot. Bonds4

About 4-[3-(10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,18,20-nonaen-14-yl)phenyl]benzonitrile

4-[3-(10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,18,20-nonaen-14-yl)phenyl]benzonitrile (PubChem CID 144990056) has the molecular formula C45H30N2 and a molecular weight of 598.75 g/mol. Its IUPAC name is 4-[3-(10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,18,20-nonaen-14-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,18,20-nonaen-14-yl)phenyl]benzonitrile
PubChem CID144990056
Molecular FormulaC45H30N2
Molecular Weight598.75 g/mol
Exact Mass598.24
IUPAC Name4-[3-(10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,18,20-nonaen-14-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(C3=NC4CC=CC=C4c4cc5c(cc43)C(c3ccccc3)(c3ccccc3)c3ccccc3-5)c2)cc1
InChIInChI=1S/C45H30N2/c46-29-30-22-24-31(25-23-30)32-12-11-13-33(26-32)44-40-28-42-39(27-38(40)37-19-8-10-21-43(37)47-44)36-18-7-9-20-41(36)45(42,34-14-3-1-4-15-34)35-16-5-2-6-17-35/h1-20,22-28,43H,21H2
InChIKeyRBGCKMLNIYGLDR-UHFFFAOYSA-N
XLogP10.15
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[3-(10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,18,20-nonaen-14-yl)phenyl]benzonitrile with MolForge

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Related Compounds

4-[9,9-diphenyl-3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]fluoren-2-yl]benzonitrile;4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-3-yl]benzonitrile;4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-2-yl]benzonitrile
CID 159116328
4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-3-yl]benzonitrile
CID 146367825
4-[3-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]benzonitrile
CID 138573885
4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile
CID 137413695
4-[4-phenyl-6-[3-[4-(3'-phenyl-9,9'-spirobi[fluorene]-2'-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-[4-(3'-phenyl-9,9'-spirobi[fluorene]-2'-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-(3'-phenyl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
CID 160984017
4-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]benzonitrile
CID 138573993
4-[3-[9-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]benzonitrile
CID 146539220
9,9-diphenyl-6-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-2-carbonitrile
CID 162776109
4-[4-(4-cyanophenyl)-6-[3-(9-phenyl-9-pyridin-4-ylfluoren-3-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
CID 142384908
4-[4-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 130219353
4-[3-[9-[3,5-bis(4-cyanophenyl)phenyl]fluoren-9-yl]-5-(4-cyanophenyl)phenyl]benzonitrile
CID 67472777
9,9-diphenyl-2-[3-(3-phenylphenyl)phenyl]fluorene
CID 154591168

Frequently Asked Questions

What is the IUPAC name of 4-[3-(10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,18,20-nonaen-14-yl)phenyl]benzonitrile?
The IUPAC name of 4-[3-(10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,18,20-nonaen-14-yl)phenyl]benzonitrile (CID 144990056) is 4-[3-(10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,18,20-nonaen-14-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-[3-(10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,18,20-nonaen-14-yl)phenyl]benzonitrile?
The canonical SMILES for 4-[3-(10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,18,20-nonaen-14-yl)phenyl]benzonitrile is N#Cc1ccc(-c2cccc(C3=NC4CC=CC=C4c4cc5c(cc43)C(c3ccccc3)(c3ccccc3)c3ccccc3-5)c2)cc1.
What is the InChIKey of 4-[3-(10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,18,20-nonaen-14-yl)phenyl]benzonitrile?
The InChIKey is RBGCKMLNIYGLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N2/c46-29-30-22-24-31(25-23-30)32-12-11-13-33(26-32)44-40-28-42-39(27-38(40)37-19-8-10-21-43(37)47-44)36-18-7-9-20-41(36)45(42,34-14-3-1-4-15-34)35-16-5-2-6-17-35/h1-20,22-28,43H,21H2.
What are the key properties of 4-[3-(10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,18,20-nonaen-14-yl)phenyl]benzonitrile?
4-[3-(10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,18,20-nonaen-14-yl)phenyl]benzonitrile has a molecular weight of 598.75 g/mol, XLogP of 10.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,18,20-nonaen-14-yl)phenyl]benzonitrile is sourced from PubChem (CID 144990056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).