8,8-dimethyl-16-[4-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-2-yl]-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene

C42H33N3 — CID 134517160

IUPAC8,8-dimethyl-16-[4-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-2-yl]-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene
SMILESCC1C=CC=CC1c1cc(-c2ccccc2)nc(-n2c3ccccc3c3c4c5c(cccc5cc32)C(C)(C)c2ccccc2-4)n1
InChIInChI=1S/C42H33N3/c1-26-14-7-8-18-29(26)35-25-34(27-15-5-4-6-16-27)43-41(44-35)45-36-23-12-10-20-31(36)39-37(45)24-28-17-13-22-33-38(28)40(39)30-19-9-11-21-32(30)42(33,2)3/h4-26,29H,1-3H3
InChIKeyMXRNQUFOTWWNJA-UHFFFAOYSA-N
MW579.75 g/mol
LogP10.55
Rot. Bonds3

About 8,8-dimethyl-16-[4-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-2-yl]-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene

8,8-dimethyl-16-[4-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-2-yl]-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene (PubChem CID 134517160) has the molecular formula C42H33N3 and a molecular weight of 579.75 g/mol. Its IUPAC name is 8,8-dimethyl-16-[4-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-2-yl]-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene.

Molecular Properties

Compound Name8,8-dimethyl-16-[4-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-2-yl]-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene
PubChem CID134517160
Molecular FormulaC42H33N3
Molecular Weight579.75 g/mol
Exact Mass579.27
IUPAC Name8,8-dimethyl-16-[4-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-2-yl]-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene
SMILESCC1C=CC=CC1c1cc(-c2ccccc2)nc(-n2c3ccccc3c3c4c5c(cccc5cc32)C(C)(C)c2ccccc2-4)n1
InChIInChI=1S/C42H33N3/c1-26-14-7-8-18-29(26)35-25-34(27-15-5-4-6-16-27)43-41(44-35)45-36-23-12-10-20-31(36)39-37(45)24-28-17-13-22-33-38(28)40(39)30-19-9-11-21-32(30)42(33,2)3/h4-26,29H,1-3H3
InChIKeyMXRNQUFOTWWNJA-UHFFFAOYSA-N
XLogP10.55
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.75
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8,8-dimethyl-16-[4-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-2-yl]-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene with MolForge

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Related Compounds

16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene
CID 134510012
16-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene
CID 134509965
16-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)-8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene
CID 134510011
9-[4-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-(4-phenylphenyl)pyrimidin-2-yl]carbazole
CID 145190435
16-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]-8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene;8,8-dimethyl-22-naphthalen-1-yl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene;8,8-dimethyl-22-naphthalen-2-yl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene;8,8-dimethyl-22-phenyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene
CID 157490294
9-(4,6-diphenylpyrimidin-2-yl)-18,18,21,21-tetramethyl-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635582
18-(4,6-diphenylpyrimidin-2-yl)-9,9,21,21-tetramethyl-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635525
5-(4,6-diphenylpyrimidin-2-yl)-30,30-dimethyl-5-azaoctacyclo[19.7.1.113,16.02,14.04,12.06,11.015,20.025,29]triaconta-1(28),2,4(12),6,8,10,13,15(20),16,18,21,23,25(29),26-tetradecaene
CID 164840666
5-(4,6-diphenylpyrimidin-2-yl)-12,12-dimethylindeno[1,2-c]carbazole
CID 66805080
13-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene
CID 134510136
22-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene
CID 134510065
22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene
CID 134510068

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-16-[4-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-2-yl]-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene?
The IUPAC name of 8,8-dimethyl-16-[4-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-2-yl]-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene (CID 134517160) is 8,8-dimethyl-16-[4-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-2-yl]-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene.
What is the SMILES notation for 8,8-dimethyl-16-[4-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-2-yl]-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene?
The canonical SMILES for 8,8-dimethyl-16-[4-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-2-yl]-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene is CC1C=CC=CC1c1cc(-c2ccccc2)nc(-n2c3ccccc3c3c4c5c(cccc5cc32)C(C)(C)c2ccccc2-4)n1.
What is the InChIKey of 8,8-dimethyl-16-[4-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-2-yl]-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene?
The InChIKey is MXRNQUFOTWWNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33N3/c1-26-14-7-8-18-29(26)35-25-34(27-15-5-4-6-16-27)43-41(44-35)45-36-23-12-10-20-31(36)39-37(45)24-28-17-13-22-33-38(28)40(39)30-19-9-11-21-32(30)42(33,2)3/h4-26,29H,1-3H3.
What are the key properties of 8,8-dimethyl-16-[4-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-2-yl]-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene?
8,8-dimethyl-16-[4-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-2-yl]-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene has a molecular weight of 579.75 g/mol, XLogP of 10.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-16-[4-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-2-yl]-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene is sourced from PubChem (CID 134517160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).