2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-pyridinyl]phenyl]-1,3,5-triazine

C45H42N4O — CID 166496399

IUPAC2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-pyridinyl]phenyl]-1,3,5-triazine
SMILESCc1cnc(-c2cccc3c2oc2c3ccc3ccc4ccccc4c32)cc1-c1c(C)cc(-c2nc(C(C)(C)C)nc(C(C)(C)C)n2)cc1C
InChIInChI=1S/C45H42N4O/c1-25-21-30(41-47-42(44(4,5)6)49-43(48-41)45(7,8)9)22-26(2)37(25)35-23-36(46-24-27(35)3)34-16-12-15-32-33-20-19-29-18-17-28-13-10-11-14-31(28)38(29)40(33)50-39(32)34/h10-24H,1-9H3
InChIKeyDUQSZYRUDCGDKS-UHFFFAOYSA-N
MW654.86 g/mol
LogP11.99
Rot. Bonds3

About 2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-pyridinyl]phenyl]-1,3,5-triazine

2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-pyridinyl]phenyl]-1,3,5-triazine (PubChem CID 166496399) has the molecular formula C45H42N4O and a molecular weight of 654.86 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-pyridinyl]phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-pyridinyl]phenyl]-1,3,5-triazine
PubChem CID166496399
Molecular FormulaC45H42N4O
Molecular Weight654.86 g/mol
Exact Mass654.34
IUPAC Name2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-pyridinyl]phenyl]-1,3,5-triazine
SMILESCc1cnc(-c2cccc3c2oc2c3ccc3ccc4ccccc4c32)cc1-c1c(C)cc(-c2nc(C(C)(C)C)nc(C(C)(C)C)n2)cc1C
InChIInChI=1S/C45H42N4O/c1-25-21-30(41-47-42(44(4,5)6)49-43(48-41)45(7,8)9)22-26(2)37(25)35-23-36(46-24-27(35)3)34-16-12-15-32-33-20-19-29-18-17-28-13-10-11-14-31(28)38(29)40(33)50-39(32)34/h10-24H,1-9H3
InChIKeyDUQSZYRUDCGDKS-UHFFFAOYSA-N
XLogP11.99
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.86
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-pyridinyl]phenyl]-1,3,5-triazine with MolForge

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Related Compounds

2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 153450230
2,4-ditert-butyl-6-[4-[3-[6-(4,5-dimethyl-2-pyridinyl)dibenzofuran-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 164760528
5-methyl-2-naphtho[1,2-b][1]benzofuran-10-yl-4-(2,4,5-trimethylphenyl)pyridine
CID 155785024
7-[4-(2,6-dimethyl-4-phenylphenyl)-5-methyl-2-pyridinyl]-2-(2,2-dimethylpropyl)-1,3-benzoxazole
CID 158986738
trimethyl-[4-[2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-5-(trideuteriomethyl)-4-pyridinyl]-3-(trideuteriomethyl)phenyl]silane
CID 157408157
5-methyl-4-(1-methylnaphthalen-2-yl)-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine
CID 176779290
2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]-1,3,5-triazine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 166496426
3-[6-(2,6-ditert-butylpyrimidin-4-yl)dibenzofuran-4-yl]isoquinoline
CID 176787855
5-(4-methylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 142315579
8-(5-tert-butyl-4-methyl-2-pyridinyl)-2-(2,6-dimethyl-4-phenylphenyl)-[1]benzofuro[2,3-b]pyridine
CID 168827554
2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-4-pyridinyl]phenyl]-1,3,5-triazine;platinum(2+)
CID 166496346
4-(3-deuteriospiro[5.5]undecan-3-yl)-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-5-(trideuteriomethyl)pyridine
CID 176846616

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-pyridinyl]phenyl]-1,3,5-triazine?
The IUPAC name of 2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-pyridinyl]phenyl]-1,3,5-triazine (CID 166496399) is 2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-pyridinyl]phenyl]-1,3,5-triazine.
What is the SMILES notation for 2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-pyridinyl]phenyl]-1,3,5-triazine?
The canonical SMILES for 2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-pyridinyl]phenyl]-1,3,5-triazine is Cc1cnc(-c2cccc3c2oc2c3ccc3ccc4ccccc4c32)cc1-c1c(C)cc(-c2nc(C(C)(C)C)nc(C(C)(C)C)n2)cc1C.
What is the InChIKey of 2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-pyridinyl]phenyl]-1,3,5-triazine?
The InChIKey is DUQSZYRUDCGDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42N4O/c1-25-21-30(41-47-42(44(4,5)6)49-43(48-41)45(7,8)9)22-26(2)37(25)35-23-36(46-24-27(35)3)34-16-12-15-32-33-20-19-29-18-17-28-13-10-11-14-31(28)38(29)40(33)50-39(32)34/h10-24H,1-9H3.
What are the key properties of 2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-pyridinyl]phenyl]-1,3,5-triazine?
2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-pyridinyl]phenyl]-1,3,5-triazine has a molecular weight of 654.86 g/mol, XLogP of 11.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-pyridinyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 166496399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).