15-cyclohexa-1,3-dien-1-yl-19-(2,6-diphenylpyrimidin-4-yl)-10-oxa-15,19-diazaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene

C46H30N4O — CID 163745131

IUPAC15-cyclohexa-1,3-dien-1-yl-19-(2,6-diphenylpyrimidin-4-yl)-10-oxa-15,19-diazaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene
SMILESC1=CCCC(n2c3cc4c(cc3c3c5c(ccc32)oc2ccccc25)c2ccccc2n4-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)=C1
InChIInChI=1S/C46H30N4O/c1-4-14-29(15-5-1)36-27-43(48-46(47-36)30-16-6-2-7-17-30)50-37-22-12-10-20-32(37)34-26-35-40(28-39(34)50)49(31-18-8-3-9-19-31)38-24-25-42-45(44(35)38)33-21-11-13-23-41(33)51-42/h1-8,10-18,20-28H,9,19H2
InChIKeyLLEHXUUSVDHRGO-UHFFFAOYSA-N
MW654.77 g/mol
LogP12.11
Rot. Bonds4

About 15-cyclohexa-1,3-dien-1-yl-19-(2,6-diphenylpyrimidin-4-yl)-10-oxa-15,19-diazaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene

15-cyclohexa-1,3-dien-1-yl-19-(2,6-diphenylpyrimidin-4-yl)-10-oxa-15,19-diazaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene (PubChem CID 163745131) has the molecular formula C46H30N4O and a molecular weight of 654.77 g/mol. Its IUPAC name is 15-cyclohexa-1,3-dien-1-yl-19-(2,6-diphenylpyrimidin-4-yl)-10-oxa-15,19-diazaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene.

Molecular Properties

Compound Name15-cyclohexa-1,3-dien-1-yl-19-(2,6-diphenylpyrimidin-4-yl)-10-oxa-15,19-diazaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene
PubChem CID163745131
Molecular FormulaC46H30N4O
Molecular Weight654.77 g/mol
Exact Mass654.24
IUPAC Name15-cyclohexa-1,3-dien-1-yl-19-(2,6-diphenylpyrimidin-4-yl)-10-oxa-15,19-diazaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene
SMILESC1=CCCC(n2c3cc4c(cc3c3c5c(ccc32)oc2ccccc25)c2ccccc2n4-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)=C1
InChIInChI=1S/C46H30N4O/c1-4-14-29(15-5-1)36-27-43(48-46(47-36)30-16-6-2-7-17-30)50-37-22-12-10-20-32(37)34-26-35-40(28-39(34)50)49(31-18-8-3-9-19-31)38-24-25-42-45(44(35)38)33-21-11-13-23-41(33)51-42/h1-8,10-18,20-28H,9,19H2
InChIKeyLLEHXUUSVDHRGO-UHFFFAOYSA-N
XLogP12.11
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.77
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 15-cyclohexa-1,3-dien-1-yl-19-(2,6-diphenylpyrimidin-4-yl)-10-oxa-15,19-diazaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene with MolForge

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Related Compounds

3-(4-carbazol-9-yl-6-phenylpyrimidin-2-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 146572869
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CID 121340496
5-(2,6-diphenylpyrimidin-4-yl)-7-phenylindolo[2,3-b]carbazole
CID 134168850
9-[6-[3-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]carbazole
CID 171051214
3-dibenzofuran-4-yl-9-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 122451711
9-[6-(8-carbazol-9-yldibenzofuran-2-yl)-2-phenylpyrimidin-4-yl]carbazole
CID 89433731
2-(5-cyclohexa-1,3-dien-1-yl-7,7-dimethylindeno[2,1-b]carbazol-2-yl)-7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-b]carbazole
CID 145141020
5-dibenzofuran-3-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-(4-methylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 121340735
19-(4,6-diphenylpyrimidin-2-yl)-10,15-dioxa-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene
CID 118301346
8-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-9-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
CID 134394244
5-(2,6-diphenylpyrimidin-4-yl)-7-phenylindolo[2,3-b]carbazole;7-phenyl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]indolo[2,3-b]carbazole
CID 158545960
12-(2,6-diphenylpyrimidin-4-yl)-7-phenyl-[1]benzofuro[3,2-a]carbazole
CID 138649916

Frequently Asked Questions

What is the IUPAC name of 15-cyclohexa-1,3-dien-1-yl-19-(2,6-diphenylpyrimidin-4-yl)-10-oxa-15,19-diazaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene?
The IUPAC name of 15-cyclohexa-1,3-dien-1-yl-19-(2,6-diphenylpyrimidin-4-yl)-10-oxa-15,19-diazaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene (CID 163745131) is 15-cyclohexa-1,3-dien-1-yl-19-(2,6-diphenylpyrimidin-4-yl)-10-oxa-15,19-diazaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene.
What is the SMILES notation for 15-cyclohexa-1,3-dien-1-yl-19-(2,6-diphenylpyrimidin-4-yl)-10-oxa-15,19-diazaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene?
The canonical SMILES for 15-cyclohexa-1,3-dien-1-yl-19-(2,6-diphenylpyrimidin-4-yl)-10-oxa-15,19-diazaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene is C1=CCCC(n2c3cc4c(cc3c3c5c(ccc32)oc2ccccc25)c2ccccc2n4-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)=C1.
What is the InChIKey of 15-cyclohexa-1,3-dien-1-yl-19-(2,6-diphenylpyrimidin-4-yl)-10-oxa-15,19-diazaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene?
The InChIKey is LLEHXUUSVDHRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4O/c1-4-14-29(15-5-1)36-27-43(48-46(47-36)30-16-6-2-7-17-30)50-37-22-12-10-20-32(37)34-26-35-40(28-39(34)50)49(31-18-8-3-9-19-31)38-24-25-42-45(44(35)38)33-21-11-13-23-41(33)51-42/h1-8,10-18,20-28H,9,19H2.
What are the key properties of 15-cyclohexa-1,3-dien-1-yl-19-(2,6-diphenylpyrimidin-4-yl)-10-oxa-15,19-diazaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene?
15-cyclohexa-1,3-dien-1-yl-19-(2,6-diphenylpyrimidin-4-yl)-10-oxa-15,19-diazaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene has a molecular weight of 654.77 g/mol, XLogP of 12.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-cyclohexa-1,3-dien-1-yl-19-(2,6-diphenylpyrimidin-4-yl)-10-oxa-15,19-diazaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene is sourced from PubChem (CID 163745131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).