6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenanthridine

C59H36N4 — CID 129201106

IUPAC6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenanthridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5ccccc54)cc(-c4nc5ccccc5c5ccccc45)c3)n2)cc1
InChIInChI=1S/C59H36N4/c1-3-17-37(18-4-1)56-61-57(38-19-5-2-6-20-38)63-58(62-56)42-34-40(33-41(35-42)55-48-26-8-7-21-43(48)47-25-12-16-30-54(47)60-55)39-31-32-53-49(36-39)46-24-11-15-29-52(46)59(53)50-27-13-9-22-44(50)45-23-10-14-28-51(45)59/h1-36H
InChIKeyVVNVRCZBWNOMRV-UHFFFAOYSA-N
MW800.97 g/mol
LogP14.25
Rot. Bonds5

About 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenanthridine

6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenanthridine (PubChem CID 129201106) has the molecular formula C59H36N4 and a molecular weight of 800.97 g/mol. Its IUPAC name is 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenanthridine.

Molecular Properties

Compound Name6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenanthridine
PubChem CID129201106
Molecular FormulaC59H36N4
Molecular Weight800.97 g/mol
Exact Mass800.29
IUPAC Name6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenanthridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5ccccc54)cc(-c4nc5ccccc5c5ccccc45)c3)n2)cc1
InChIInChI=1S/C59H36N4/c1-3-17-37(18-4-1)56-61-57(38-19-5-2-6-20-38)63-58(62-56)42-34-40(33-41(35-42)55-48-26-8-7-21-43(48)47-25-12-16-30-54(47)60-55)39-31-32-53-49(36-39)46-24-11-15-29-52(46)59(53)50-27-13-9-22-44(50)45-23-10-14-28-51(45)59/h1-36H
InChIKeyVVNVRCZBWNOMRV-UHFFFAOYSA-N
XLogP14.25
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.97
LogP ≤ 514.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]phenanthridine
CID 129200923
2-(3,5-diphenylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1,3,5-triazine
CID 153288047
2-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine
CID 137393157
2,4-diphenyl-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1,3,5-triazine
CID 130261102
2-(3,5-diphenylphenyl)-4-[3-[3-[3-[3-[3-[4-[3-(3,5-diphenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-5-phenylphenyl]phenyl]phenyl]-5-phenylphenyl]phenyl]-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine
CID 167284789
2-phenyl-4-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]quinazoline
CID 167177421
21-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]
CID 152788019
4-phenyl-2-(4-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)quinazoline
CID 139306700
2-(9,9-diphenylfluoren-3-yl)-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 162196090
21-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 129124319
6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-naphthalen-1-ylphenyl]phenyl]phenanthridine
CID 129201356
21-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]
CID 147719611

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenanthridine?
The IUPAC name of 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenanthridine (CID 129201106) is 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenanthridine.
What is the SMILES notation for 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenanthridine?
The canonical SMILES for 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenanthridine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5ccccc54)cc(-c4nc5ccccc5c5ccccc45)c3)n2)cc1.
What is the InChIKey of 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenanthridine?
The InChIKey is VVNVRCZBWNOMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N4/c1-3-17-37(18-4-1)56-61-57(38-19-5-2-6-20-38)63-58(62-56)42-34-40(33-41(35-42)55-48-26-8-7-21-43(48)47-25-12-16-30-54(47)60-55)39-31-32-53-49(36-39)46-24-11-15-29-52(46)59(53)50-27-13-9-22-44(50)45-23-10-14-28-51(45)59/h1-36H.
What are the key properties of 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenanthridine?
6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenanthridine has a molecular weight of 800.97 g/mol, XLogP of 14.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenanthridine is sourced from PubChem (CID 129201106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).