10,21-diphenyl-17-[3-(6-phenylphenanthren-3-yl)phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene

C57H36N2 — CID 166584592

IUPAC10,21-diphenyl-17-[3-(6-phenylphenanthren-3-yl)phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
SMILESc1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc7c(c6)nc(-c6ccccc6)c6cc8c9ccccc9n(-c9ccccc9)c8cc67)c5)cc4c3c2)cc1
InChIInChI=1S/C57H36N2/c1-4-13-37(14-5-1)43-27-25-38-23-24-39-26-28-44(33-50(39)49(38)32-43)41-17-12-18-42(31-41)45-29-30-47-51-36-56-52(35-53(51)57(58-54(47)34-45)40-15-6-2-7-16-40)48-21-10-11-22-55(48)59(56)46-19-8-3-9-20-46/h1-36H
InChIKeyHRAVTYJSHNEUIT-UHFFFAOYSA-N
MW748.93 g/mol
LogP15.46
Rot. Bonds5

About 10,21-diphenyl-17-[3-(6-phenylphenanthren-3-yl)phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene

10,21-diphenyl-17-[3-(6-phenylphenanthren-3-yl)phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene (PubChem CID 166584592) has the molecular formula C57H36N2 and a molecular weight of 748.93 g/mol. Its IUPAC name is 10,21-diphenyl-17-[3-(6-phenylphenanthren-3-yl)phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene.

Molecular Properties

Compound Name10,21-diphenyl-17-[3-(6-phenylphenanthren-3-yl)phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
PubChem CID166584592
Molecular FormulaC57H36N2
Molecular Weight748.93 g/mol
Exact Mass748.29
IUPAC Name10,21-diphenyl-17-[3-(6-phenylphenanthren-3-yl)phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
SMILESc1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc7c(c6)nc(-c6ccccc6)c6cc8c9ccccc9n(-c9ccccc9)c8cc67)c5)cc4c3c2)cc1
InChIInChI=1S/C57H36N2/c1-4-13-37(14-5-1)43-27-25-38-23-24-39-26-28-44(33-50(39)49(38)32-43)41-17-12-18-42(31-41)45-29-30-47-51-36-56-52(35-53(51)57(58-54(47)34-45)40-15-6-2-7-16-40)48-21-10-11-22-55(48)59(56)46-19-8-3-9-20-46/h1-36H
InChIKeyHRAVTYJSHNEUIT-UHFFFAOYSA-N
XLogP15.46
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.93
LogP ≤ 515.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10,21-diphenyl-17-[3-(6-phenylphenanthren-3-yl)phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene with MolForge

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Related Compounds

10-phenyl-14-(4-triphenylen-2-ylphenyl)-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 129122722
17-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 166584322
10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 129122143
7-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene
CID 164723929
6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene
CID 164723877
4-phenyl-N-[4-(10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-14-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 129122689
18-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 166584434
14-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-10-phenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 129122609
10,21-diphenyl-6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene
CID 160907570
16-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17,20-decaene
CID 153020194
10,21-diphenyl-6-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene
CID 159109169
23-phenyl-10-(4-phenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene
CID 89417795

Frequently Asked Questions

What is the IUPAC name of 10,21-diphenyl-17-[3-(6-phenylphenanthren-3-yl)phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?
The IUPAC name of 10,21-diphenyl-17-[3-(6-phenylphenanthren-3-yl)phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene (CID 166584592) is 10,21-diphenyl-17-[3-(6-phenylphenanthren-3-yl)phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene.
What is the SMILES notation for 10,21-diphenyl-17-[3-(6-phenylphenanthren-3-yl)phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?
The canonical SMILES for 10,21-diphenyl-17-[3-(6-phenylphenanthren-3-yl)phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene is c1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc7c(c6)nc(-c6ccccc6)c6cc8c9ccccc9n(-c9ccccc9)c8cc67)c5)cc4c3c2)cc1.
What is the InChIKey of 10,21-diphenyl-17-[3-(6-phenylphenanthren-3-yl)phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?
The InChIKey is HRAVTYJSHNEUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N2/c1-4-13-37(14-5-1)43-27-25-38-23-24-39-26-28-44(33-50(39)49(38)32-43)41-17-12-18-42(31-41)45-29-30-47-51-36-56-52(35-53(51)57(58-54(47)34-45)40-15-6-2-7-16-40)48-21-10-11-22-55(48)59(56)46-19-8-3-9-20-46/h1-36H.
What are the key properties of 10,21-diphenyl-17-[3-(6-phenylphenanthren-3-yl)phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?
10,21-diphenyl-17-[3-(6-phenylphenanthren-3-yl)phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene has a molecular weight of 748.93 g/mol, XLogP of 15.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,21-diphenyl-17-[3-(6-phenylphenanthren-3-yl)phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene is sourced from PubChem (CID 166584592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).