9-[4-(cyclodecapentaenyl)phenyl]-13-[4-(2-cyclodecylpropan-2-yl)phenyl]-11,11-dimethyl-9,13-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaene

C54H56N2 — CID 134490913

IUPAC9-[4-(cyclodecapentaenyl)phenyl]-13-[4-(2-cyclodecylpropan-2-yl)phenyl]-11,11-dimethyl-9,13-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaene
SMILESCC1(C)c2c(c3ccccc3n2-c2ccc(-c3ccccccccc3)cc2)-c2c1n(-c1ccc(C(C)(C)C3CCCCCCCCC3)cc1)c1ccccc21
InChIInChI=1S/C54H56N2/c1-53(2,41-25-17-13-9-6-10-14-18-26-41)42-33-37-44(38-34-42)56-48-30-22-20-28-46(48)50-49-45-27-19-21-29-47(45)55(51(49)54(3,4)52(50)56)43-35-31-40(32-36-43)39-23-15-11-7-5-8-12-16-24-39/h5,7-8,11-12,15-16,19-24,27-38,41H,6,9-10,13-14,17-18,25-26H2,1-4H3/b7-5-,8-5-,11-7-,12-8+,15-11+,16-12+,23-15+,24-16-,39-23+,39-24+
InChIKeyBDJDIDNBGZMMML-JWGJUKCSSA-N
MW733.06 g/mol
LogP15.09
Rot. Bonds5

About 9-[4-(cyclodecapentaenyl)phenyl]-13-[4-(2-cyclodecylpropan-2-yl)phenyl]-11,11-dimethyl-9,13-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaene

9-[4-(cyclodecapentaenyl)phenyl]-13-[4-(2-cyclodecylpropan-2-yl)phenyl]-11,11-dimethyl-9,13-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaene (PubChem CID 134490913) has the molecular formula C54H56N2 and a molecular weight of 733.06 g/mol. Its IUPAC name is 9-[4-(cyclodecapentaenyl)phenyl]-13-[4-(2-cyclodecylpropan-2-yl)phenyl]-11,11-dimethyl-9,13-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaene.

Molecular Properties

Compound Name9-[4-(cyclodecapentaenyl)phenyl]-13-[4-(2-cyclodecylpropan-2-yl)phenyl]-11,11-dimethyl-9,13-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaene
PubChem CID134490913
Molecular FormulaC54H56N2
Molecular Weight733.06 g/mol
Exact Mass732.44
IUPAC Name9-[4-(cyclodecapentaenyl)phenyl]-13-[4-(2-cyclodecylpropan-2-yl)phenyl]-11,11-dimethyl-9,13-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaene
SMILESCC1(C)c2c(c3ccccc3n2-c2ccc(-c3ccccccccc3)cc2)-c2c1n(-c1ccc(C(C)(C)C3CCCCCCCCC3)cc1)c1ccccc21
InChIInChI=1S/C54H56N2/c1-53(2,41-25-17-13-9-6-10-14-18-26-41)42-33-37-44(38-34-42)56-48-30-22-20-28-46(48)50-49-45-27-19-21-29-47(45)55(51(49)54(3,4)52(50)56)43-35-31-40(32-36-43)39-23-15-11-7-5-8-12-16-24-39/h5,7-8,11-12,15-16,19-24,27-38,41H,6,9-10,13-14,17-18,25-26H2,1-4H3/b7-5-,8-5-,11-7-,12-8+,15-11+,16-12+,23-15+,24-16-,39-23+,39-24+
InChIKeyBDJDIDNBGZMMML-JWGJUKCSSA-N
XLogP15.09
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.06
LogP ≤ 515.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-[4-(cyclodecapentaenyl)phenyl]-13-[4-(2-cyclodecylpropan-2-yl)phenyl]-11,11-dimethyl-9,13-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaene with MolForge

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Related Compounds

9-[3-[3,5-bis(3-tert-butylcarbazol-9-yl)phenyl]-5-(3-tert-butylcarbazol-9-yl)phenyl]-3-tert-butylcarbazole;3-tert-butyl-9-[3-[3-(3-tert-butylcarbazol-9-yl)-5-carbazol-9-ylphenyl]phenyl]carbazole;3-tert-butyl-9-[3-[3-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]carbazole;3-(2-cyclohexylpropan-2-yl)-9-[3-[3-(2-cyclohexylpropan-2-yl)carbazol-9-yl]-5-phenylphenyl]carbazole
CID 159682927
19-(4-cycloundecylphenyl)-9-[4-(2-cycloundecylpropan-2-yl)phenyl]-11-oxa-9,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene
CID 134490808
2-tert-butyl-9-(4-phenylphenyl)carbazole
CID 122692449
3,6-ditert-butyl-9-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]carbazole
CID 59844594
9-[4-(2-tert-butyl-10-phenylanthracen-9-yl)phenyl]carbazole
CID 58991757
9-[4-(4-tert-butylphenyl)phenyl]-2-(4-methylphenyl)-6-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 170073064
9-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]carbazole;9-[4-[10-(4-methylphenyl)anthracen-9-yl]phenyl]carbazole;9-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]carbazole
CID 159405413
3-[9-[4-(3-phenylphenyl)phenyl]carbazol-3-yl]-9-(4-tritylphenyl)carbazole
CID 130231251
N-(4-tert-butylphenyl)-4-[9-(4-tert-butylphenyl)carbazol-3-yl]-N-phenylaniline
CID 143859069
9-N,9-N,15-N,15-N-tetrakis(4-tert-butylphenyl)-12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 153487448
9,14-bis[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9,14-bis[4-[4-(4-methylphenyl)phenyl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;bis(9-[4-(4-methylphenyl)phenyl]-14-[3-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene);9-[4-(4-methylphenyl)phenyl]-14-[4-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 160687281
1-[4-[7-[2,3-bis(4-tert-butylphenyl)indol-1-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2,3-bis(4-tert-butylphenyl)indole
CID 138579773

Frequently Asked Questions

What is the IUPAC name of 9-[4-(cyclodecapentaenyl)phenyl]-13-[4-(2-cyclodecylpropan-2-yl)phenyl]-11,11-dimethyl-9,13-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaene?
The IUPAC name of 9-[4-(cyclodecapentaenyl)phenyl]-13-[4-(2-cyclodecylpropan-2-yl)phenyl]-11,11-dimethyl-9,13-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaene (CID 134490913) is 9-[4-(cyclodecapentaenyl)phenyl]-13-[4-(2-cyclodecylpropan-2-yl)phenyl]-11,11-dimethyl-9,13-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaene.
What is the SMILES notation for 9-[4-(cyclodecapentaenyl)phenyl]-13-[4-(2-cyclodecylpropan-2-yl)phenyl]-11,11-dimethyl-9,13-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaene?
The canonical SMILES for 9-[4-(cyclodecapentaenyl)phenyl]-13-[4-(2-cyclodecylpropan-2-yl)phenyl]-11,11-dimethyl-9,13-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaene is CC1(C)c2c(c3ccccc3n2-c2ccc(-c3ccccccccc3)cc2)-c2c1n(-c1ccc(C(C)(C)C3CCCCCCCCC3)cc1)c1ccccc21.
What is the InChIKey of 9-[4-(cyclodecapentaenyl)phenyl]-13-[4-(2-cyclodecylpropan-2-yl)phenyl]-11,11-dimethyl-9,13-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaene?
The InChIKey is BDJDIDNBGZMMML-JWGJUKCSSA-N. The full InChI is InChI=1S/C54H56N2/c1-53(2,41-25-17-13-9-6-10-14-18-26-41)42-33-37-44(38-34-42)56-48-30-22-20-28-46(48)50-49-45-27-19-21-29-47(45)55(51(49)54(3,4)52(50)56)43-35-31-40(32-36-43)39-23-15-11-7-5-8-12-16-24-39/h5,7-8,11-12,15-16,19-24,27-38,41H,6,9-10,13-14,17-18,25-26H2,1-4H3/b7-5-,8-5-,11-7-,12-8+,15-11+,16-12+,23-15+,24-16-,39-23+,39-24+.
What are the key properties of 9-[4-(cyclodecapentaenyl)phenyl]-13-[4-(2-cyclodecylpropan-2-yl)phenyl]-11,11-dimethyl-9,13-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaene?
9-[4-(cyclodecapentaenyl)phenyl]-13-[4-(2-cyclodecylpropan-2-yl)phenyl]-11,11-dimethyl-9,13-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaene has a molecular weight of 733.06 g/mol, XLogP of 15.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(cyclodecapentaenyl)phenyl]-13-[4-(2-cyclodecylpropan-2-yl)phenyl]-11,11-dimethyl-9,13-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaene is sourced from PubChem (CID 134490913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).