10-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]-20-methylidene-21-(2-methylphenyl)-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaene

C53H36N6 — CID 144705576

IUPAC10-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]-20-methylidene-21-(2-methylphenyl)-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaene
SMILESC=C1c2ccccc2-c2cc3c(cc2N1c1ccccc1C)c1ccccc1n3-c1nc(-c2ccc(-c3ccccn3)cc2)cc(-c2ccc(-c3ccccn3)cc2)n1
InChIInChI=1S/C53H36N6/c1-34-13-3-7-19-49(34)58-35(2)40-14-4-5-15-41(40)43-31-52-44(32-51(43)58)42-16-6-8-20-50(42)59(52)53-56-47(38-25-21-36(22-26-38)45-17-9-11-29-54-45)33-48(57-53)39-27-23-37(24-28-39)46-18-10-12-30-55-46/h3-33H,2H2,1H3
InChIKeyZQFFVLTXWSXUPN-UHFFFAOYSA-N
MW756.91 g/mol
LogP13.13
Rot. Bonds6

About 10-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]-20-methylidene-21-(2-methylphenyl)-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaene

10-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]-20-methylidene-21-(2-methylphenyl)-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaene (PubChem CID 144705576) has the molecular formula C53H36N6 and a molecular weight of 756.91 g/mol. Its IUPAC name is 10-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]-20-methylidene-21-(2-methylphenyl)-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaene.

Molecular Properties

Compound Name10-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]-20-methylidene-21-(2-methylphenyl)-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaene
PubChem CID144705576
Molecular FormulaC53H36N6
Molecular Weight756.91 g/mol
Exact Mass756.30
IUPAC Name10-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]-20-methylidene-21-(2-methylphenyl)-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaene
SMILESC=C1c2ccccc2-c2cc3c(cc2N1c1ccccc1C)c1ccccc1n3-c1nc(-c2ccc(-c3ccccn3)cc2)cc(-c2ccc(-c3ccccn3)cc2)n1
InChIInChI=1S/C53H36N6/c1-34-13-3-7-19-49(34)58-35(2)40-14-4-5-15-41(40)43-31-52-44(32-51(43)58)42-16-6-8-20-50(42)59(52)53-56-47(38-25-21-36(22-26-38)45-17-9-11-29-54-45)33-48(57-53)39-27-23-37(24-28-39)46-18-10-12-30-55-46/h3-33H,2H2,1H3
InChIKeyZQFFVLTXWSXUPN-UHFFFAOYSA-N
XLogP13.13
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.91
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]-20-methylidene-21-(2-methylphenyl)-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaene with MolForge

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Related Compounds

9-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]-2-[1-(2-methylphenyl)benzimidazol-2-yl]carbazole
CID 144705601
9-[2-(2-carbazol-9-yl-6-phenylpyrimidin-4-yl)phenyl]pyrido[2,3-b]indole
CID 176634730
5-[2-(2-carbazol-9-yl-6-phenylpyrimidin-4-yl)phenyl]pyrido[3,2-b]indole
CID 176634513
5-[4-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)naphthalen-1-yl]benzo[b]carbazole
CID 134603724
2-chloro-4,6-diphenylpyrimidine;2,3-di(carbazol-9-yl)-9-(4,6-diphenylpyrimidin-2-yl)carbazole
CID 157469251
9-[4-[2-[4-[4-[4-(4-carbazol-9-ylphenyl)-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]phenyl]-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 88557862
9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-5-pyridin-2-ylphenyl]-3-(2-methylphenyl)carbazole
CID 142597624
9-[4-[6-(4-pyridin-2-ylphenyl)-2-triphenylen-2-ylpyrimidin-4-yl]phenyl]carbazole
CID 121422890
3-[3-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole
CID 90209024
5-[4-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)naphthalen-1-yl]benzo[b]carbazole
CID 134603673
7-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-b]carbazole
CID 169037005
7-[4-(4-phenylphenyl)phenyl]-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]indolo[2,3-b]carbazole
CID 121385422

Frequently Asked Questions

What is the IUPAC name of 10-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]-20-methylidene-21-(2-methylphenyl)-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaene?
The IUPAC name of 10-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]-20-methylidene-21-(2-methylphenyl)-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaene (CID 144705576) is 10-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]-20-methylidene-21-(2-methylphenyl)-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaene.
What is the SMILES notation for 10-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]-20-methylidene-21-(2-methylphenyl)-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaene?
The canonical SMILES for 10-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]-20-methylidene-21-(2-methylphenyl)-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaene is C=C1c2ccccc2-c2cc3c(cc2N1c1ccccc1C)c1ccccc1n3-c1nc(-c2ccc(-c3ccccn3)cc2)cc(-c2ccc(-c3ccccn3)cc2)n1.
What is the InChIKey of 10-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]-20-methylidene-21-(2-methylphenyl)-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaene?
The InChIKey is ZQFFVLTXWSXUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N6/c1-34-13-3-7-19-49(34)58-35(2)40-14-4-5-15-41(40)43-31-52-44(32-51(43)58)42-16-6-8-20-50(42)59(52)53-56-47(38-25-21-36(22-26-38)45-17-9-11-29-54-45)33-48(57-53)39-27-23-37(24-28-39)46-18-10-12-30-55-46/h3-33H,2H2,1H3.
What are the key properties of 10-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]-20-methylidene-21-(2-methylphenyl)-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaene?
10-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]-20-methylidene-21-(2-methylphenyl)-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaene has a molecular weight of 756.91 g/mol, XLogP of 13.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]-20-methylidene-21-(2-methylphenyl)-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaene is sourced from PubChem (CID 144705576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).