12-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-15,15-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene

C42H32N4 — CID 164829441

IUPAC12-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-15,15-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
SMILESCc1ccc(-c2nc(-c3ccc(C)cc3)nc(-n3c4ccc5ccccc5c4c4ccc5c(c43)C(C)(C)c3ccccc3-5)n2)cc1
InChIInChI=1S/C42H32N4/c1-25-13-17-28(18-14-25)39-43-40(29-19-15-26(2)16-20-29)45-41(44-39)46-35-24-21-27-9-5-6-10-30(27)36(35)33-23-22-32-31-11-7-8-12-34(31)42(3,4)37(32)38(33)46/h5-24H,1-4H3
InChIKeyCDNPZMUYHWQYBF-UHFFFAOYSA-N
MW592.75 g/mol
LogP10.38
Rot. Bonds3

About 12-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-15,15-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene

12-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-15,15-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene (PubChem CID 164829441) has the molecular formula C42H32N4 and a molecular weight of 592.75 g/mol. Its IUPAC name is 12-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-15,15-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene.

Molecular Properties

Compound Name12-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-15,15-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
PubChem CID164829441
Molecular FormulaC42H32N4
Molecular Weight592.75 g/mol
Exact Mass592.26
IUPAC Name12-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-15,15-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
SMILESCc1ccc(-c2nc(-c3ccc(C)cc3)nc(-n3c4ccc5ccccc5c4c4ccc5c(c43)C(C)(C)c3ccccc3-5)n2)cc1
InChIInChI=1S/C42H32N4/c1-25-13-17-28(18-14-25)39-43-40(29-19-15-26(2)16-20-29)45-41(44-39)46-35-24-21-27-9-5-6-10-30(27)36(35)33-23-22-32-31-11-7-8-12-34(31)42(3,4)37(32)38(33)46/h5-24H,1-4H3
InChIKeyCDNPZMUYHWQYBF-UHFFFAOYSA-N
XLogP10.38
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.75
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-15,15-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene with MolForge

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Related Compounds

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12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,15-dimethyl-4,6,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
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12,12-dimethyl-11-[4-(4-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indeno[2,1-a]carbazole
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12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,15-dimethyl-12-azahexacyclo[14.7.1.02,14.05,13.06,11.020,24]tetracosa-1(23),2(14),3,5(13),6,8,10,16,18,20(24),21-undecaene
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8-(9,9-dimethyl-10-phenylacridin-2-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]carbazole
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12,12-dimethyl-11-(4-naphtho[2,1-b][1]benzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)indeno[2,1-a]carbazole;9-(4-naphtho[2,1-b][1]benzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;5-(4-naphtho[2,1-b][1]benzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-7-phenylindolo[2,3-b]carbazole
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CID 163654534

Frequently Asked Questions

What is the IUPAC name of 12-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-15,15-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene?
The IUPAC name of 12-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-15,15-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene (CID 164829441) is 12-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-15,15-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene.
What is the SMILES notation for 12-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-15,15-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene?
The canonical SMILES for 12-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-15,15-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene is Cc1ccc(-c2nc(-c3ccc(C)cc3)nc(-n3c4ccc5ccccc5c4c4ccc5c(c43)C(C)(C)c3ccccc3-5)n2)cc1.
What is the InChIKey of 12-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-15,15-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene?
The InChIKey is CDNPZMUYHWQYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N4/c1-25-13-17-28(18-14-25)39-43-40(29-19-15-26(2)16-20-29)45-41(44-39)46-35-24-21-27-9-5-6-10-30(27)36(35)33-23-22-32-31-11-7-8-12-34(31)42(3,4)37(32)38(33)46/h5-24H,1-4H3.
What are the key properties of 12-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-15,15-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene?
12-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-15,15-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene has a molecular weight of 592.75 g/mol, XLogP of 10.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-15,15-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene is sourced from PubChem (CID 164829441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).