6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidin-6-yl)-15-oxa-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,20,22(27)-decaene

C42H35N3O — CID 139551280

IUPAC6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidin-6-yl)-15-oxa-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,20,22(27)-decaene
SMILESC1=CCCC(C2CC(n3c4ccccc4c4c5oc6c(c5ccc43)C3C4=C(C=CC3C=C6)CCCC4)=NC(c3ccccc3)=N2)=C1
InChIInChI=1S/C42H35N3O/c1-3-12-27(13-4-1)33-25-37(44-42(43-33)29-14-5-2-6-15-29)45-34-18-10-9-17-31(34)39-35(45)23-22-32-40-36(46-41(32)39)24-21-28-20-19-26-11-7-8-16-30(26)38(28)40/h1-3,5-6,9-10,12,14-15,17-24,28,33,38H,4,7-8,11,13,16,25H2
InChIKeyOWGZDRMQPACXPD-UHFFFAOYSA-N
MW597.76 g/mol
LogP10.45
Rot. Bonds2

About 6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidin-6-yl)-15-oxa-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,20,22(27)-decaene

6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidin-6-yl)-15-oxa-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,20,22(27)-decaene (PubChem CID 139551280) has the molecular formula C42H35N3O and a molecular weight of 597.76 g/mol. Its IUPAC name is 6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidin-6-yl)-15-oxa-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,20,22(27)-decaene.

Molecular Properties

Compound Name6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidin-6-yl)-15-oxa-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,20,22(27)-decaene
PubChem CID139551280
Molecular FormulaC42H35N3O
Molecular Weight597.76 g/mol
Exact Mass597.28
IUPAC Name6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidin-6-yl)-15-oxa-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,20,22(27)-decaene
SMILESC1=CCCC(C2CC(n3c4ccccc4c4c5oc6c(c5ccc43)C3C4=C(C=CC3C=C6)CCCC4)=NC(c3ccccc3)=N2)=C1
InChIInChI=1S/C42H35N3O/c1-3-12-27(13-4-1)33-25-37(44-42(43-33)29-14-5-2-6-15-29)45-34-18-10-9-17-31(34)39-35(45)23-22-32-40-36(46-41(32)39)24-21-28-20-19-26-11-7-8-16-30(26)38(28)40/h1-3,5-6,9-10,12,14-15,17-24,28,33,38H,4,7-8,11,13,16,25H2
InChIKeyOWGZDRMQPACXPD-UHFFFAOYSA-N
XLogP10.45
TPSA42.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidin-6-yl)-15-oxa-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,20,22(27)-decaene with MolForge

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Related Compounds

4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-2-phenyl-4,5-dihydropyrimidine
CID 155032932
6-cyclohexa-1,3-dien-1-yl-9-[9-(2,6-diphenylpyrimidin-4-yl)-8,9-dihydrodibenzofuran-4-yl]-2-phenylcarbazole
CID 166860030
5-[6-(6-cyclohexa-1,3-dien-1-yl-4-phenyl-4,5-dihydropyrimidin-2-yl)-2,3-dihydropyridin-2-yl]-12-[6-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-2-pyridinyl]indolo[3,2-c]carbazole
CID 70912348
9-[2-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 139556072
9-[9-[2-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]carbazol-2-yl]-2,5-diphenylcarbazole
CID 170082109
12-cyclohexa-1,3-dien-1-yl-5-[4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]phenyl]indolo[3,2-c]carbazole
CID 170206804
18-(3-cyclohexa-1,3-dien-1-ylphenyl)-15-[3-(4-phenyl-5,6-dihydroquinazolin-2-yl)phenyl]-4-oxa-15,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene
CID 163606078
5-[3-[7-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole
CID 155002339
20-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 163677077
5-[2,6-diphenyl-4-(2-phenyl-8,9-dihydro-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 168783937
5-[9-cyclohexa-1,3-dien-1-yl-5-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)carbazol-2-yl]-12-phenylindolo[3,2-c]carbazole
CID 163544852
5-[4-(2-dibenzofuran-4-yl-6-phenyl-4-pyridinyl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 118154439

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidin-6-yl)-15-oxa-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,20,22(27)-decaene?
The IUPAC name of 6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidin-6-yl)-15-oxa-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,20,22(27)-decaene (CID 139551280) is 6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidin-6-yl)-15-oxa-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,20,22(27)-decaene.
What is the SMILES notation for 6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidin-6-yl)-15-oxa-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,20,22(27)-decaene?
The canonical SMILES for 6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidin-6-yl)-15-oxa-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,20,22(27)-decaene is C1=CCCC(C2CC(n3c4ccccc4c4c5oc6c(c5ccc43)C3C4=C(C=CC3C=C6)CCCC4)=NC(c3ccccc3)=N2)=C1.
What is the InChIKey of 6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidin-6-yl)-15-oxa-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,20,22(27)-decaene?
The InChIKey is OWGZDRMQPACXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35N3O/c1-3-12-27(13-4-1)33-25-37(44-42(43-33)29-14-5-2-6-15-29)45-34-18-10-9-17-31(34)39-35(45)23-22-32-40-36(46-41(32)39)24-21-28-20-19-26-11-7-8-16-30(26)38(28)40/h1-3,5-6,9-10,12,14-15,17-24,28,33,38H,4,7-8,11,13,16,25H2.
What are the key properties of 6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidin-6-yl)-15-oxa-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,20,22(27)-decaene?
6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidin-6-yl)-15-oxa-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,20,22(27)-decaene has a molecular weight of 597.76 g/mol, XLogP of 10.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidin-6-yl)-15-oxa-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,20,22(27)-decaene is sourced from PubChem (CID 139551280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).