9-[3-(4-phenylphenyl)phenyl]-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-4,5,6,7,11,12,16,17,18,19-decol

C54H36N2O10 — CID 170105463

IUPAC9-[3-(4-phenylphenyl)phenyl]-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-4,5,6,7,11,12,16,17,18,19-decol
SMILESOc1c(O)c(O)c2c(c1O)c1c3c4c(O)c(O)c(O)c(O)c4n(-c4cccc(-c5ccc(-c6ccccc6)cc5)c4)c3c(O)c(O)c1n2-c1ccc(-c2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C54H36N2O10/c57-45-39-37-38-40-44(50(62)54(66)52(64)46(40)58)56(36-16-8-15-34(26-36)30-19-17-29(18-20-30)27-9-3-1-4-10-27)42(38)48(60)47(59)41(37)55(43(39)49(61)53(65)51(45)63)35-23-21-31(22-24-35)33-14-7-13-32(25-33)28-11-5-2-6-12-28/h1-26,57-66H
InChIKeyOUEDECCIGSHINB-UHFFFAOYSA-N
MW872.89 g/mol
LogP11.60
Rot. Bonds6

About 9-[3-(4-phenylphenyl)phenyl]-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-4,5,6,7,11,12,16,17,18,19-decol

9-[3-(4-phenylphenyl)phenyl]-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-4,5,6,7,11,12,16,17,18,19-decol (PubChem CID 170105463) has the molecular formula C54H36N2O10 and a molecular weight of 872.89 g/mol. Its IUPAC name is 9-[3-(4-phenylphenyl)phenyl]-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-4,5,6,7,11,12,16,17,18,19-decol.

Molecular Properties

Compound Name9-[3-(4-phenylphenyl)phenyl]-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-4,5,6,7,11,12,16,17,18,19-decol
PubChem CID170105463
Molecular FormulaC54H36N2O10
Molecular Weight872.89 g/mol
Exact Mass872.24
IUPAC Name9-[3-(4-phenylphenyl)phenyl]-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-4,5,6,7,11,12,16,17,18,19-decol
SMILESOc1c(O)c(O)c2c(c1O)c1c3c4c(O)c(O)c(O)c(O)c4n(-c4cccc(-c5ccc(-c6ccccc6)cc5)c4)c3c(O)c(O)c1n2-c1ccc(-c2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C54H36N2O10/c57-45-39-37-38-40-44(50(62)54(66)52(64)46(40)58)56(36-16-8-15-34(26-36)30-19-17-29(18-20-30)27-9-3-1-4-10-27)42(38)48(60)47(59)41(37)55(43(39)49(61)53(65)51(45)63)35-23-21-31(22-24-35)33-14-7-13-32(25-33)28-11-5-2-6-12-28/h1-26,57-66H
InChIKeyOUEDECCIGSHINB-UHFFFAOYSA-N
XLogP11.60
TPSA212.16 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500872.89
LogP ≤ 511.60
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

9-(3-phenylphenyl)-14-[3-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-4,5,6,7,11,12,16,17,18,19-decol
CID 170105407
9-[3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]carbazole-1,2,3,4,5,6,7,8-octol
CID 170225973
7-bromo-9-(3-phenylphenyl)carbazole-1,2,3,4,5,6,8-heptol
CID 170414513
9,18-diphenyl-27-[3-(4-phenylphenyl)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 138730085
3-[4-[5,9-bis(3-phenylphenyl)carbazol-3-yl]phenyl]-5,9-bis(3-phenylphenyl)carbazole;5-(3-phenylphenyl)-9-(4-phenylphenyl)-3-[4-[9-phenyl-5-(3-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 158407520
12-(3,5-diphenylphenyl)-11-phenylindolo[2,3-a]carbazole-5,6-diol
CID 142356470
1,3-bis[3,5-bis(3-phenylphenyl)phenyl]benzimidazol-2-one;1,3-bis[3-(3,5-diphenylphenyl)phenyl]benzimidazol-2-one;1,3-bis[4-(3,5-diphenylphenyl)phenyl]benzimidazol-2-one;1,3-bis[3-[3-(3-phenylphenyl)phenyl]phenyl]benzimidazol-2-one;1,3-bis[3-phenyl-5-(3-phenylphenyl)phenyl]benzimidazol-2-one
CID 160879013
3-[9-(4-phenylphenyl)carbazol-3-yl]-9-[3-[3-[4-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590474
3-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole;3-[4-(9-phenylcarbazol-3-yl)phenyl]-9-(4-phenylphenyl)carbazole;9-phenyl-3-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole;9-phenyl-3-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole;9-(3-phenylphenyl)-3-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 160802199
3-[9-(4-phenylphenyl)carbazol-3-yl]-9-[3-[4-[3-[3-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590628
3-[9-[3-(4-phenylphenyl)phenyl]carbazol-3-yl]-9-[4-[4-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]carbazole
CID 154590783
ethane;9-[3-(4-phenylphenyl)phenyl]-14-[4-(3-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 177063600

Frequently Asked Questions

What is the IUPAC name of 9-[3-(4-phenylphenyl)phenyl]-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-4,5,6,7,11,12,16,17,18,19-decol?
The IUPAC name of 9-[3-(4-phenylphenyl)phenyl]-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-4,5,6,7,11,12,16,17,18,19-decol (CID 170105463) is 9-[3-(4-phenylphenyl)phenyl]-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-4,5,6,7,11,12,16,17,18,19-decol.
What is the SMILES notation for 9-[3-(4-phenylphenyl)phenyl]-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-4,5,6,7,11,12,16,17,18,19-decol?
The canonical SMILES for 9-[3-(4-phenylphenyl)phenyl]-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-4,5,6,7,11,12,16,17,18,19-decol is Oc1c(O)c(O)c2c(c1O)c1c3c4c(O)c(O)c(O)c(O)c4n(-c4cccc(-c5ccc(-c6ccccc6)cc5)c4)c3c(O)c(O)c1n2-c1ccc(-c2cccc(-c3ccccc3)c2)cc1.
What is the InChIKey of 9-[3-(4-phenylphenyl)phenyl]-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-4,5,6,7,11,12,16,17,18,19-decol?
The InChIKey is OUEDECCIGSHINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2O10/c57-45-39-37-38-40-44(50(62)54(66)52(64)46(40)58)56(36-16-8-15-34(26-36)30-19-17-29(18-20-30)27-9-3-1-4-10-27)42(38)48(60)47(59)41(37)55(43(39)49(61)53(65)51(45)63)35-23-21-31(22-24-35)33-14-7-13-32(25-33)28-11-5-2-6-12-28/h1-26,57-66H.
What are the key properties of 9-[3-(4-phenylphenyl)phenyl]-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-4,5,6,7,11,12,16,17,18,19-decol?
9-[3-(4-phenylphenyl)phenyl]-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-4,5,6,7,11,12,16,17,18,19-decol has a molecular weight of 872.89 g/mol, XLogP of 11.60, 6 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4-phenylphenyl)phenyl]-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-4,5,6,7,11,12,16,17,18,19-decol is sourced from PubChem (CID 170105463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).