12-[3-[6-(3,4-dihydronaphthalen-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene

C52H39N3 — CID 146360502

IUPAC12-[3-[6-(3,4-dihydronaphthalen-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene
SMILESC1=CC(c2cc(C3=Cc4ccccc4CC3)nc(-c3cccc(-c4ccccc4)c3)n2)=CC(n2c3c(c4c5ccccc5ccc42)-c2ccccc2CC3)C1
InChIInChI=1S/C52H39N3/c1-2-12-34(13-3-1)39-18-10-20-42(31-39)52-53-46(33-47(54-52)41-25-24-35-14-4-5-17-38(35)30-41)40-19-11-21-43(32-40)55-48-28-26-36-15-6-8-22-44(36)50(48)51-45-23-9-7-16-37(45)27-29-49(51)55/h1-20,22-23,26,28,30-33,43H,21,24-25,27,29H2
InChIKeySUTDWXDGCOHWLF-UHFFFAOYSA-N
MW705.91 g/mol
LogP12.76
Rot. Bonds5

About 12-[3-[6-(3,4-dihydronaphthalen-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene

12-[3-[6-(3,4-dihydronaphthalen-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene (PubChem CID 146360502) has the molecular formula C52H39N3 and a molecular weight of 705.91 g/mol. Its IUPAC name is 12-[3-[6-(3,4-dihydronaphthalen-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene.

Molecular Properties

Compound Name12-[3-[6-(3,4-dihydronaphthalen-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene
PubChem CID146360502
Molecular FormulaC52H39N3
Molecular Weight705.91 g/mol
Exact Mass705.31
IUPAC Name12-[3-[6-(3,4-dihydronaphthalen-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene
SMILESC1=CC(c2cc(C3=Cc4ccccc4CC3)nc(-c3cccc(-c4ccccc4)c3)n2)=CC(n2c3c(c4c5ccccc5ccc42)-c2ccccc2CC3)C1
InChIInChI=1S/C52H39N3/c1-2-12-34(13-3-1)39-18-10-20-42(31-39)52-53-46(33-47(54-52)41-25-24-35-14-4-5-17-38(35)30-41)40-19-11-21-43(32-40)55-48-28-26-36-15-6-8-22-44(36)50(48)51-45-23-9-7-16-37(45)27-29-49(51)55/h1-20,22-23,26,28,30-33,43H,21,24-25,27,29H2
InChIKeySUTDWXDGCOHWLF-UHFFFAOYSA-N
XLogP12.76
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.91
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12-[3-[6-(3,4-dihydronaphthalen-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[3-[6-(3,4-dihydronaphthalen-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene?
The IUPAC name of 12-[3-[6-(3,4-dihydronaphthalen-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene (CID 146360502) is 12-[3-[6-(3,4-dihydronaphthalen-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene.
What is the SMILES notation for 12-[3-[6-(3,4-dihydronaphthalen-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene?
The canonical SMILES for 12-[3-[6-(3,4-dihydronaphthalen-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene is C1=CC(c2cc(C3=Cc4ccccc4CC3)nc(-c3cccc(-c4ccccc4)c3)n2)=CC(n2c3c(c4c5ccccc5ccc42)-c2ccccc2CC3)C1.
What is the InChIKey of 12-[3-[6-(3,4-dihydronaphthalen-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene?
The InChIKey is SUTDWXDGCOHWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39N3/c1-2-12-34(13-3-1)39-18-10-20-42(31-39)52-53-46(33-47(54-52)41-25-24-35-14-4-5-17-38(35)30-41)40-19-11-21-43(32-40)55-48-28-26-36-15-6-8-22-44(36)50(48)51-45-23-9-7-16-37(45)27-29-49(51)55/h1-20,22-23,26,28,30-33,43H,21,24-25,27,29H2.
What are the key properties of 12-[3-[6-(3,4-dihydronaphthalen-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene?
12-[3-[6-(3,4-dihydronaphthalen-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene has a molecular weight of 705.91 g/mol, XLogP of 12.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-[6-(3,4-dihydronaphthalen-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene is sourced from PubChem (CID 146360502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).