22-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene

C48H34N4 — CID 164962950

IUPAC22-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene
SMILESc1ccc(-c2cc(-c3ccc(N4c5ccccc5C5c6ccccc6N(c6ccccc6)c6ccccc6C54)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C48H34N4/c1-4-16-33(17-5-1)41-32-42(50-48(49-41)35-18-6-2-7-19-35)34-28-30-37(31-29-34)52-44-26-14-11-23-39(44)46-38-22-10-13-25-43(38)51(36-20-8-3-9-21-36)45-27-15-12-24-40(45)47(46)52/h1-32,46-47H
InChIKeyHIKPSVARAIIJFD-UHFFFAOYSA-N
MW666.83 g/mol
LogP12.29
Rot. Bonds5

About 22-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene

22-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene (PubChem CID 164962950) has the molecular formula C48H34N4 and a molecular weight of 666.83 g/mol. Its IUPAC name is 22-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene.

Molecular Properties

Compound Name22-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene
PubChem CID164962950
Molecular FormulaC48H34N4
Molecular Weight666.83 g/mol
Exact Mass666.28
IUPAC Name22-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene
SMILESc1ccc(-c2cc(-c3ccc(N4c5ccccc5C5c6ccccc6N(c6ccccc6)c6ccccc6C54)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C48H34N4/c1-4-16-33(17-5-1)41-32-42(50-48(49-41)35-18-6-2-7-19-35)34-28-30-37(31-29-34)52-44-26-14-11-23-39(44)46-38-22-10-13-25-43(38)51(36-20-8-3-9-21-36)45-27-15-12-24-40(45)47(46)52/h1-32,46-47H
InChIKeyHIKPSVARAIIJFD-UHFFFAOYSA-N
XLogP12.29
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.83
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 22-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene with MolForge

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Related Compounds

22-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene
CID 171739955
10-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
CID 118216161
2'-(2,6-diphenylpyrimidin-4-yl)-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263417
10-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenoxazin-10-ylphenyl]phenoxazine;10-[3-phenoxazin-10-yl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenoxazine;10-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenoxazine
CID 159209827
5'-(4,6-diphenylpyrimidin-2-yl)-5-phenyl-10,10'-spirobi[benzo[b][1,4]benzazagermine]
CID 153437567
2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
3-[6-(5,10-diphenyl-4b,9b-dihydroindolo[3,2-b]indol-3-yl)-9-phenylcarbazol-3-yl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4b,9b-dihydroindolo[3,2-b]indole
CID 121287021
2-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethyl-10-phenylacridine
CID 71007179
10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
CID 118216057
10-[4-[4-(4,6-diphenylpyrimidin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenothiazine;10-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenothiazine;10-[4-[4-phenyl-6-(6-phenyl-2-pyridinyl)-1,3,5-triazin-2-yl]phenyl]phenothiazine
CID 158949538
10-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[acridine-9,11'-benzo[b]fluorene]
CID 134304722
8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 118181249

Frequently Asked Questions

What is the IUPAC name of 22-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene?
The IUPAC name of 22-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene (CID 164962950) is 22-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene.
What is the SMILES notation for 22-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene?
The canonical SMILES for 22-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene is c1ccc(-c2cc(-c3ccc(N4c5ccccc5C5c6ccccc6N(c6ccccc6)c6ccccc6C54)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 22-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene?
The InChIKey is HIKPSVARAIIJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N4/c1-4-16-33(17-5-1)41-32-42(50-48(49-41)35-18-6-2-7-19-35)34-28-30-37(31-29-34)52-44-26-14-11-23-39(44)46-38-22-10-13-25-43(38)51(36-20-8-3-9-21-36)45-27-15-12-24-40(45)47(46)52/h1-32,46-47H.
What are the key properties of 22-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene?
22-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene has a molecular weight of 666.83 g/mol, XLogP of 12.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene is sourced from PubChem (CID 164962950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).