10-[4-[2,6-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18-nonaene

C52H37N5 — CID 139543750

IUPAC10-[4-[2,6-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18-nonaene
SMILESC1=CC2Nc3c(c4ccc(-c5ccc(C6=NC(c7cccc(-c8ccccc8)c7)NC(c7cccc(-c8ccccc8)c7)=N6)cc5)cc4c4ccccc34)N2C=C1
InChIInChI=1S/C52H37N5/c1-3-13-34(14-4-1)38-17-11-19-41(31-38)51-54-50(55-52(56-51)42-20-12-18-39(32-42)35-15-5-2-6-16-35)37-26-24-36(25-27-37)40-28-29-45-46(33-40)43-21-7-8-22-44(43)48-49(45)57-30-10-9-23-47(57)53-48/h1-33,47,51,53H,(H,54,55,56)
InChIKeyJTQGWQSOUKPDCB-UHFFFAOYSA-N
MW731.90 g/mol
LogP12.13
Rot. Bonds6

About 10-[4-[2,6-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18-nonaene

10-[4-[2,6-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18-nonaene (PubChem CID 139543750) has the molecular formula C52H37N5 and a molecular weight of 731.90 g/mol. Its IUPAC name is 10-[4-[2,6-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18-nonaene.

Molecular Properties

Compound Name10-[4-[2,6-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18-nonaene
PubChem CID139543750
Molecular FormulaC52H37N5
Molecular Weight731.90 g/mol
Exact Mass731.30
IUPAC Name10-[4-[2,6-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18-nonaene
SMILESC1=CC2Nc3c(c4ccc(-c5ccc(C6=NC(c7cccc(-c8ccccc8)c7)NC(c7cccc(-c8ccccc8)c7)=N6)cc5)cc4c4ccccc34)N2C=C1
InChIInChI=1S/C52H37N5/c1-3-13-34(14-4-1)38-17-11-19-41(31-38)51-54-50(55-52(56-51)42-20-12-18-39(32-42)35-15-5-2-6-16-35)37-26-24-36(25-27-37)40-28-29-45-46(33-40)43-21-7-8-22-44(43)48-49(45)57-30-10-9-23-47(57)53-48/h1-33,47,51,53H,(H,54,55,56)
InChIKeyJTQGWQSOUKPDCB-UHFFFAOYSA-N
XLogP12.13
TPSA52.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.90
LogP ≤ 512.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 10-[4-[2,6-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18-nonaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 10-[4-[2,6-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18-nonaene?
The IUPAC name of 10-[4-[2,6-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18-nonaene (CID 139543750) is 10-[4-[2,6-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18-nonaene.
What is the SMILES notation for 10-[4-[2,6-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18-nonaene?
The canonical SMILES for 10-[4-[2,6-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18-nonaene is C1=CC2Nc3c(c4ccc(-c5ccc(C6=NC(c7cccc(-c8ccccc8)c7)NC(c7cccc(-c8ccccc8)c7)=N6)cc5)cc4c4ccccc34)N2C=C1.
What is the InChIKey of 10-[4-[2,6-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18-nonaene?
The InChIKey is JTQGWQSOUKPDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37N5/c1-3-13-34(14-4-1)38-17-11-19-41(31-38)51-54-50(55-52(56-51)42-20-12-18-39(32-42)35-15-5-2-6-16-35)37-26-24-36(25-27-37)40-28-29-45-46(33-40)43-21-7-8-22-44(43)48-49(45)57-30-10-9-23-47(57)53-48/h1-33,47,51,53H,(H,54,55,56).
What are the key properties of 10-[4-[2,6-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18-nonaene?
10-[4-[2,6-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18-nonaene has a molecular weight of 731.90 g/mol, XLogP of 12.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[2,6-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18-nonaene is sourced from PubChem (CID 139543750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).