7-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-14-phenyl-21-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 14-oxide

C42H30N3O2P — CID 146834324

IUPAC7-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-14-phenyl-21-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 14-oxide
SMILESCC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2cc3c(cc21)P(=O)(c1ccccc1)c1ccccc1O3
InChIInChI=1S/C42H30N3O2P/c1-42(2)33-24-29(41-44-39(27-14-6-3-7-15-27)43-40(45-41)28-16-8-4-9-17-28)22-23-31(33)32-25-36-38(26-34(32)42)48(46,30-18-10-5-11-19-30)37-21-13-12-20-35(37)47-36/h3-26H,1-2H3
InChIKeySEUUTNCHRGJENO-UHFFFAOYSA-N
MW639.70 g/mol
LogP8.92
Rot. Bonds4

About 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-14-phenyl-21-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 14-oxide

7-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-14-phenyl-21-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 14-oxide (PubChem CID 146834324) has the molecular formula C42H30N3O2P and a molecular weight of 639.70 g/mol. Its IUPAC name is 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-14-phenyl-21-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 14-oxide.

Molecular Properties

Compound Name7-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-14-phenyl-21-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 14-oxide
PubChem CID146834324
Molecular FormulaC42H30N3O2P
Molecular Weight639.70 g/mol
Exact Mass639.21
IUPAC Name7-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-14-phenyl-21-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 14-oxide
SMILESCC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2cc3c(cc21)P(=O)(c1ccccc1)c1ccccc1O3
InChIInChI=1S/C42H30N3O2P/c1-42(2)33-24-29(41-44-39(27-14-6-3-7-15-27)43-40(45-41)28-16-8-4-9-17-28)22-23-31(33)32-25-36-38(26-34(32)42)48(46,30-18-10-5-11-19-30)37-21-13-12-20-35(37)47-36/h3-26H,1-2H3
InChIKeySEUUTNCHRGJENO-UHFFFAOYSA-N
XLogP8.92
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.70
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-14-phenyl-21-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 14-oxide with MolForge

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Related Compounds

2-(9,9-dimethyl-7-pyridin-3-ylfluoren-2-yl)-10-phenylphenoxaphosphinine 10-oxide
CID 130356002
18-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-21-phenyl-14-thia-21λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene 21-oxide
CID 153291956
18-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10,14,14-tetramethyl-21-phenyl-21λ5-phospha-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene 21-oxide
CID 153291843
2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine
CID 138573631
10-[4-[4-[4-(2,8-dimethyl-10-oxophenoxaphosphinin-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2,8-dimethylphenoxaphosphinine 10-oxide
CID 146634004
2,4-bis(9,9-dimethylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 59188587
2-(9,9-dimethylfluoren-2-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 58233424
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 162196088
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
CID 140947408
2,4-bis[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 118530501
2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163493770
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-1,3,5-triazine
CID 118245468

Frequently Asked Questions

What is the IUPAC name of 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-14-phenyl-21-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 14-oxide?
The IUPAC name of 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-14-phenyl-21-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 14-oxide (CID 146834324) is 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-14-phenyl-21-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 14-oxide.
What is the SMILES notation for 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-14-phenyl-21-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 14-oxide?
The canonical SMILES for 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-14-phenyl-21-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 14-oxide is CC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2cc3c(cc21)P(=O)(c1ccccc1)c1ccccc1O3.
What is the InChIKey of 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-14-phenyl-21-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 14-oxide?
The InChIKey is SEUUTNCHRGJENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N3O2P/c1-42(2)33-24-29(41-44-39(27-14-6-3-7-15-27)43-40(45-41)28-16-8-4-9-17-28)22-23-31(33)32-25-36-38(26-34(32)42)48(46,30-18-10-5-11-19-30)37-21-13-12-20-35(37)47-36/h3-26H,1-2H3.
What are the key properties of 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-14-phenyl-21-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 14-oxide?
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-14-phenyl-21-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 14-oxide has a molecular weight of 639.70 g/mol, XLogP of 8.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-14-phenyl-21-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 14-oxide is sourced from PubChem (CID 146834324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).