18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10,10-dimethyl-14-(3-pyridin-2-ylphenyl)-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene

C59H40N6O — CID 118668402

IUPAC18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10,10-dimethyl-14-(3-pyridin-2-ylphenyl)-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)N(c1cccc(-c2ccccn2)c1)c1ccc(-c2ccc4c(c2)c2ccccc2n4-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)cc1O3
InChIInChI=1S/C59H40N6O/c1-59(2)47-24-11-9-22-43(47)45-35-55-53(36-48(45)59)64(42-21-15-20-41(32-42)49-25-13-14-31-60-49)52-30-28-40(34-54(52)66-55)39-27-29-51-46(33-39)44-23-10-12-26-50(44)65(51)58-62-56(37-16-5-3-6-17-37)61-57(63-58)38-18-7-4-8-19-38/h3-36H,1-2H3
InChIKeyLPPYYBZWZKYFPA-UHFFFAOYSA-N
MW849.01 g/mol
LogP14.91
Rot. Bonds6

About 18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10,10-dimethyl-14-(3-pyridin-2-ylphenyl)-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene

18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10,10-dimethyl-14-(3-pyridin-2-ylphenyl)-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene (PubChem CID 118668402) has the molecular formula C59H40N6O and a molecular weight of 849.01 g/mol. Its IUPAC name is 18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10,10-dimethyl-14-(3-pyridin-2-ylphenyl)-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene.

Molecular Properties

Compound Name18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10,10-dimethyl-14-(3-pyridin-2-ylphenyl)-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
PubChem CID118668402
Molecular FormulaC59H40N6O
Molecular Weight849.01 g/mol
Exact Mass848.33
IUPAC Name18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10,10-dimethyl-14-(3-pyridin-2-ylphenyl)-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)N(c1cccc(-c2ccccn2)c1)c1ccc(-c2ccc4c(c2)c2ccccc2n4-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)cc1O3
InChIInChI=1S/C59H40N6O/c1-59(2)47-24-11-9-22-43(47)45-35-55-53(36-48(45)59)64(42-21-15-20-41(32-42)49-25-13-14-31-60-49)52-30-28-40(34-54(52)66-55)39-27-29-51-46(33-39)44-23-10-12-26-50(44)65(51)58-62-56(37-16-5-3-6-17-37)61-57(63-58)38-18-7-4-8-19-38/h3-36H,1-2H3
InChIKeyLPPYYBZWZKYFPA-UHFFFAOYSA-N
XLogP14.91
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.01
LogP ≤ 514.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10,10-dimethyl-14-(3-pyridin-2-ylphenyl)-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10,10-dimethyl-14-(3-pyridin-2-ylphenyl)-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?
The IUPAC name of 18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10,10-dimethyl-14-(3-pyridin-2-ylphenyl)-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene (CID 118668402) is 18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10,10-dimethyl-14-(3-pyridin-2-ylphenyl)-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene.
What is the SMILES notation for 18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10,10-dimethyl-14-(3-pyridin-2-ylphenyl)-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?
The canonical SMILES for 18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10,10-dimethyl-14-(3-pyridin-2-ylphenyl)-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene is CC1(C)c2ccccc2-c2cc3c(cc21)N(c1cccc(-c2ccccn2)c1)c1ccc(-c2ccc4c(c2)c2ccccc2n4-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)cc1O3.
What is the InChIKey of 18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10,10-dimethyl-14-(3-pyridin-2-ylphenyl)-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?
The InChIKey is LPPYYBZWZKYFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40N6O/c1-59(2)47-24-11-9-22-43(47)45-35-55-53(36-48(45)59)64(42-21-15-20-41(32-42)49-25-13-14-31-60-49)52-30-28-40(34-54(52)66-55)39-27-29-51-46(33-39)44-23-10-12-26-50(44)65(51)58-62-56(37-16-5-3-6-17-37)61-57(63-58)38-18-7-4-8-19-38/h3-36H,1-2H3.
What are the key properties of 18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10,10-dimethyl-14-(3-pyridin-2-ylphenyl)-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?
18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10,10-dimethyl-14-(3-pyridin-2-ylphenyl)-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene has a molecular weight of 849.01 g/mol, XLogP of 14.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10,10-dimethyl-14-(3-pyridin-2-ylphenyl)-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene is sourced from PubChem (CID 118668402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).