16-phenyl-9-triphenylen-2-yl-9,12,15-triazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene

C42H25N3 — CID 163549129

IUPAC16-phenyl-9-triphenylen-2-yl-9,12,15-triazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene
SMILESc1ccc(-c2ccc3ccc4c(ncc5c4c4ccccc4n5-c4ccc5c6ccccc6c6ccccc6c5c4)c3n2)cc1
InChIInChI=1S/C42H25N3/c1-2-10-26(11-3-1)37-23-19-27-18-21-35-40-34-16-8-9-17-38(34)45(39(40)25-43-42(35)41(27)44-37)28-20-22-33-31-14-5-4-12-29(31)30-13-6-7-15-32(30)36(33)24-28/h1-25H
InChIKeyFHOACRXOGWAYSP-UHFFFAOYSA-N
MW571.68 g/mol
LogP11.01
Rot. Bonds2

About 16-phenyl-9-triphenylen-2-yl-9,12,15-triazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene

16-phenyl-9-triphenylen-2-yl-9,12,15-triazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene (PubChem CID 163549129) has the molecular formula C42H25N3 and a molecular weight of 571.68 g/mol. Its IUPAC name is 16-phenyl-9-triphenylen-2-yl-9,12,15-triazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene.

Molecular Properties

Compound Name16-phenyl-9-triphenylen-2-yl-9,12,15-triazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene
PubChem CID163549129
Molecular FormulaC42H25N3
Molecular Weight571.68 g/mol
Exact Mass571.20
IUPAC Name16-phenyl-9-triphenylen-2-yl-9,12,15-triazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene
SMILESc1ccc(-c2ccc3ccc4c(ncc5c4c4ccccc4n5-c4ccc5c6ccccc6c6ccccc6c5c4)c3n2)cc1
InChIInChI=1S/C42H25N3/c1-2-10-26(11-3-1)37-23-19-27-18-21-35-40-34-16-8-9-17-38(34)45(39(40)25-43-42(35)41(27)44-37)28-20-22-33-31-14-5-4-12-29(31)30-13-6-7-15-32(30)36(33)24-28/h1-25H
InChIKeyFHOACRXOGWAYSP-UHFFFAOYSA-N
XLogP11.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 16-phenyl-9-triphenylen-2-yl-9,12,15-triazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene with MolForge

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Related Compounds

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CID 170166669
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CID 122599891
3-[4-[4-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
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Frequently Asked Questions

What is the IUPAC name of 16-phenyl-9-triphenylen-2-yl-9,12,15-triazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene?
The IUPAC name of 16-phenyl-9-triphenylen-2-yl-9,12,15-triazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene (CID 163549129) is 16-phenyl-9-triphenylen-2-yl-9,12,15-triazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene.
What is the SMILES notation for 16-phenyl-9-triphenylen-2-yl-9,12,15-triazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene?
The canonical SMILES for 16-phenyl-9-triphenylen-2-yl-9,12,15-triazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene is c1ccc(-c2ccc3ccc4c(ncc5c4c4ccccc4n5-c4ccc5c6ccccc6c6ccccc6c5c4)c3n2)cc1.
What is the InChIKey of 16-phenyl-9-triphenylen-2-yl-9,12,15-triazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene?
The InChIKey is FHOACRXOGWAYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3/c1-2-10-26(11-3-1)37-23-19-27-18-21-35-40-34-16-8-9-17-38(34)45(39(40)25-43-42(35)41(27)44-37)28-20-22-33-31-14-5-4-12-29(31)30-13-6-7-15-32(30)36(33)24-28/h1-25H.
What are the key properties of 16-phenyl-9-triphenylen-2-yl-9,12,15-triazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene?
16-phenyl-9-triphenylen-2-yl-9,12,15-triazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene has a molecular weight of 571.68 g/mol, XLogP of 11.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-phenyl-9-triphenylen-2-yl-9,12,15-triazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene is sourced from PubChem (CID 163549129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).