12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C43H30N4 — CID 139567433

IUPAC12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESCC1(C)c2ccccc2-c2nc3c(ccc4ccccc43)c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c21
InChIInChI=1S/C43H30N4/c1-43(2)35-20-12-11-19-33(35)39-37(43)36(34-26-25-27-13-9-10-18-32(27)38(34)44-39)28-21-23-31(24-22-28)42-46-40(29-14-5-3-6-15-29)45-41(47-42)30-16-7-4-8-17-30/h3-26H,1-2H3
InChIKeyJPTDRYUOGOJVRN-UHFFFAOYSA-N
MW602.74 g/mol
LogP10.55
Rot. Bonds4

About 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 139567433) has the molecular formula C43H30N4 and a molecular weight of 602.74 g/mol. Its IUPAC name is 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

Compound Name12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
PubChem CID139567433
Molecular FormulaC43H30N4
Molecular Weight602.74 g/mol
Exact Mass602.25
IUPAC Name12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESCC1(C)c2ccccc2-c2nc3c(ccc4ccccc43)c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c21
InChIInChI=1S/C43H30N4/c1-43(2)35-20-12-11-19-33(35)39-37(43)36(34-26-25-27-13-9-10-18-32(27)38(34)44-39)28-21-23-31(24-22-28)42-46-40(29-14-5-3-6-15-29)45-41(47-42)30-16-7-4-8-17-30/h3-26H,1-2H3
InChIKeyJPTDRYUOGOJVRN-UHFFFAOYSA-N
XLogP10.55
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.74
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene with MolForge

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Related Compounds

12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 139567435
10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]quinoline
CID 139567232
10,10-dimethyl-12-[4-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-dimethyl-12-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 158905535
2-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 165152188
12-[4-[6-[4,6-bis(4-phenylphenyl)-2-pyridinyl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[6-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 160845178
2-[4-(11,11-dimethylbenzo[a]fluoren-3-yl)naphthalen-2-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 155465824
12-[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[4-(4-diphenylphosphorylphenyl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 160888250
11,11-dimethyl-10-(4-phenanthren-9-ylphenyl)indeno[1,2-b]quinoline
CID 139567371
2-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine
CID 163873036
2-[4-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 164721808
2-phenanthren-2-yl-4-phenyl-6-(6,6,14,14-tetramethyl-3-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl)-1,3,5-triazine
CID 164979469
2-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 165151926

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The IUPAC name of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 139567433) is 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.
What is the SMILES notation for 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The canonical SMILES for 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is CC1(C)c2ccccc2-c2nc3c(ccc4ccccc43)c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c21.
What is the InChIKey of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The InChIKey is JPTDRYUOGOJVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N4/c1-43(2)35-20-12-11-19-33(35)39-37(43)36(34-26-25-27-13-9-10-18-32(27)38(34)44-39)28-21-23-31(24-22-28)42-46-40(29-14-5-3-6-15-29)45-41(47-42)30-16-7-4-8-17-30/h3-26H,1-2H3.
What are the key properties of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 602.74 g/mol, XLogP of 10.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 139567433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).