9,9-diphenyl-14-[3-[4-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

C64H41N3 — CID 129124278

IUPAC9,9-diphenyl-14-[3-[4-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5cccc(-c6nc7ccccc7c7c8c(ccc67)C(c6ccccc6)(c6ccccc6)c6ccccc6-8)c5)cc4)c4ccccc4n3)cc2)cc1
InChIInChI=1S/C64H41N3/c1-4-17-42(18-5-1)43-33-37-46(38-34-43)63-66-58-30-15-12-27-53(58)61(67-63)45-35-31-44(32-36-45)47-19-16-20-48(41-47)62-54-39-40-56-60(59(54)52-26-11-14-29-57(52)65-62)51-25-10-13-28-55(51)64(56,49-21-6-2-7-22-49)50-23-8-3-9-24-50/h1-41H
InChIKeySCGXVDACVVINQJ-UHFFFAOYSA-N
MW852.05 g/mol
LogP16.03
Rot. Bonds7

About 9,9-diphenyl-14-[3-[4-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

9,9-diphenyl-14-[3-[4-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (PubChem CID 129124278) has the molecular formula C64H41N3 and a molecular weight of 852.05 g/mol. Its IUPAC name is 9,9-diphenyl-14-[3-[4-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

Molecular Properties

Compound Name9,9-diphenyl-14-[3-[4-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
PubChem CID129124278
Molecular FormulaC64H41N3
Molecular Weight852.05 g/mol
Exact Mass851.33
IUPAC Name9,9-diphenyl-14-[3-[4-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5cccc(-c6nc7ccccc7c7c8c(ccc67)C(c6ccccc6)(c6ccccc6)c6ccccc6-8)c5)cc4)c4ccccc4n3)cc2)cc1
InChIInChI=1S/C64H41N3/c1-4-17-42(18-5-1)43-33-37-46(38-34-43)63-66-58-30-15-12-27-53(58)61(67-63)45-35-31-44(32-36-45)47-19-16-20-48(41-47)62-54-39-40-56-60(59(54)52-26-11-14-29-57(52)65-62)51-25-10-13-28-55(51)64(56,49-21-6-2-7-22-49)50-23-8-3-9-24-50/h1-41H
InChIKeySCGXVDACVVINQJ-UHFFFAOYSA-N
XLogP16.03
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.05
LogP ≤ 516.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9,9-diphenyl-14-[3-[4-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,9-diphenyl-14-[3-[4-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
The IUPAC name of 9,9-diphenyl-14-[3-[4-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (CID 129124278) is 9,9-diphenyl-14-[3-[4-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.
What is the SMILES notation for 9,9-diphenyl-14-[3-[4-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
The canonical SMILES for 9,9-diphenyl-14-[3-[4-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5cccc(-c6nc7ccccc7c7c8c(ccc67)C(c6ccccc6)(c6ccccc6)c6ccccc6-8)c5)cc4)c4ccccc4n3)cc2)cc1.
What is the InChIKey of 9,9-diphenyl-14-[3-[4-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
The InChIKey is SCGXVDACVVINQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H41N3/c1-4-17-42(18-5-1)43-33-37-46(38-34-43)63-66-58-30-15-12-27-53(58)61(67-63)45-35-31-44(32-36-45)47-19-16-20-48(41-47)62-54-39-40-56-60(59(54)52-26-11-14-29-57(52)65-62)51-25-10-13-28-55(51)64(56,49-21-6-2-7-22-49)50-23-8-3-9-24-50/h1-41H.
What are the key properties of 9,9-diphenyl-14-[3-[4-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
9,9-diphenyl-14-[3-[4-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene has a molecular weight of 852.05 g/mol, XLogP of 16.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-diphenyl-14-[3-[4-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 129124278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).