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

C46H31N3 — CID 118216057

IUPAC10-[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
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)-c4ccccc4-c4ccccc4N5c4ccccc4)c3)n2)cc1
InChIInChI=1S/C46H31N3/c1-4-15-32(16-5-1)42-31-43(33-17-6-2-7-18-33)48-46(47-42)36-20-14-19-34(29-36)35-27-28-45-41(30-35)39-24-11-10-23-38(39)40-25-12-13-26-44(40)49(45)37-21-8-3-9-22-37/h1-31H
InChIKeyCRANCAJWKKCLOM-UHFFFAOYSA-N
MW625.78 g/mol
LogP12.26
Rot. Bonds5

About 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

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 (PubChem CID 118216057) has the molecular formula C46H31N3 and a molecular weight of 625.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-[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
PubChem CID118216057
Molecular FormulaC46H31N3
Molecular Weight625.78 g/mol
Exact Mass625.25
IUPAC Name10-[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
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)-c4ccccc4-c4ccccc4N5c4ccccc4)c3)n2)cc1
InChIInChI=1S/C46H31N3/c1-4-15-32(16-5-1)42-31-43(33-17-6-2-7-18-33)48-46(47-42)36-20-14-19-34(29-36)35-27-28-45-41(30-35)39-24-11-10-23-38(39)40-25-12-13-26-44(40)49(45)37-21-8-3-9-22-37/h1-31H
InChIKeyCRANCAJWKKCLOM-UHFFFAOYSA-N
XLogP12.26
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.78
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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'-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263243
14-phenyl-10-(4-phenylquinazolin-2-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
CID 118216167
14-(4,6-diphenylpyrimidin-2-yl)-25-phenyl-18,25-diazaheptacyclo[16.11.1.02,11.03,8.012,17.019,24.026,30]triaconta-1(30),2(11),3,5,7,9,12(17),13,15,19,21,23,26,28-tetradecaene
CID 155183191
N,4-diphenyl-N-[4-[3-(14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)phenyl]phenyl]aniline
CID 129062206
2-[3-[2-[2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]phenyl]-4,6-diphenylpyrimidine
CID 167216324
14-phenyl-10-triphenylen-2-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
CID 121400635
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethyl-10-phenylacridine
CID 71007166
4-naphthalen-2-yl-14-phenyl-18-(3-triphenylen-2-ylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2(7),3,5,8,10,12,16,18-nonaene
CID 121400657
2-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene]
CID 158956061
11-[3-[4-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 155785290
2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-dimethyl-10-phenylacridine
CID 118472949

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)-c4ccccc4-c4ccccc4N5c4ccccc4)c3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is CRANCAJWKKCLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3/c1-4-15-32(16-5-1)42-31-43(33-17-6-2-7-18-33)48-46(47-42)36-20-14-19-34(29-36)35-27-28-45-41(30-35)39-24-11-10-23-38(39)40-25-12-13-26-44(40)49(45)37-21-8-3-9-22-37/h1-31H.
What are the key properties of 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?
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 has a molecular weight of 625.78 g/mol, XLogP of 12.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118216057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).