5-cyclohexa-2,4-dien-1-yl-25-(4,6-diphenylpyrimidin-2-yl)-15-thia-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene

C46H30N4S — CID 118312811

IUPAC5-cyclohexa-2,4-dien-1-yl-25-(4,6-diphenylpyrimidin-2-yl)-15-thia-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene
SMILESC1=CCC(n2c3ccccc3c3cc4sc5cc6c7ccccc7n(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)c6cc5c4cc32)C=C1
InChIInChI=1S/C46H30N4S/c1-4-14-29(15-5-1)38-28-39(30-16-6-2-7-17-30)48-46(47-38)50-41-23-13-11-21-33(41)35-27-45-37(25-43(35)50)36-24-42-34(26-44(36)51-45)32-20-10-12-22-40(32)49(42)31-18-8-3-9-19-31/h1-18,20-28,31H,19H2
InChIKeyMCOIZTMHMFCTNI-UHFFFAOYSA-N
MW670.84 g/mol
LogP12.44
Rot. Bonds4

About 5-cyclohexa-2,4-dien-1-yl-25-(4,6-diphenylpyrimidin-2-yl)-15-thia-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene

5-cyclohexa-2,4-dien-1-yl-25-(4,6-diphenylpyrimidin-2-yl)-15-thia-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene (PubChem CID 118312811) has the molecular formula C46H30N4S and a molecular weight of 670.84 g/mol. Its IUPAC name is 5-cyclohexa-2,4-dien-1-yl-25-(4,6-diphenylpyrimidin-2-yl)-15-thia-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene.

Molecular Properties

Compound Name5-cyclohexa-2,4-dien-1-yl-25-(4,6-diphenylpyrimidin-2-yl)-15-thia-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene
PubChem CID118312811
Molecular FormulaC46H30N4S
Molecular Weight670.84 g/mol
Exact Mass670.22
IUPAC Name5-cyclohexa-2,4-dien-1-yl-25-(4,6-diphenylpyrimidin-2-yl)-15-thia-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene
SMILESC1=CCC(n2c3ccccc3c3cc4sc5cc6c7ccccc7n(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)c6cc5c4cc32)C=C1
InChIInChI=1S/C46H30N4S/c1-4-14-29(15-5-1)38-28-39(30-16-6-2-7-17-30)48-46(47-38)50-41-23-13-11-21-33(41)35-27-45-37(25-43(35)50)36-24-42-34(26-44(36)51-45)32-20-10-12-22-40(32)49(42)31-18-8-3-9-19-31/h1-18,20-28,31H,19H2
InChIKeyMCOIZTMHMFCTNI-UHFFFAOYSA-N
XLogP12.44
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.84
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-cyclohexa-2,4-dien-1-yl-25-(4,6-diphenylpyrimidin-2-yl)-15-thia-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene with MolForge

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Related Compounds

11-cyclohexa-2,4-dien-1-yl-5-(4,6-diphenyl-2-pyridinyl)indolo[3,2-b]carbazole
CID 163688380
5-(4,6-diphenylpyrimidin-2-yl)-25-phenyl-15-thia-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene
CID 118301344
11-cyclohexa-2,4-dien-1-yl-5-[4-(3,5-diphenylphenyl)-6-(2-phenylpyrimidin-5-yl)-1,3,5-triazin-2-yl]indolo[3,2-b]carbazole
CID 70912461
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole
CID 88529559
8-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzothiophen-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 118503299
9-cyclohexa-2,4-dien-1-yl-3-phenylcarbazole
CID 129111739
8-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 67700869
11-(4-dibenzothiophen-3-yl-6-phenylpyrimidin-2-yl)-5-phenylindolo[3,2-b]carbazole
CID 118154634
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]carbazole
CID 67472142
12-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole
CID 156557968
3-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118686609
5-[2-(11-cyclohexa-2,4-dien-1-ylindolo[3,2-b]carbazol-5-yl)pyrimido[4,5-d]pyrimidin-7-yl]-12-phenylindolo[3,2-c]carbazole
CID 70912496

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-2,4-dien-1-yl-25-(4,6-diphenylpyrimidin-2-yl)-15-thia-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene?
The IUPAC name of 5-cyclohexa-2,4-dien-1-yl-25-(4,6-diphenylpyrimidin-2-yl)-15-thia-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene (CID 118312811) is 5-cyclohexa-2,4-dien-1-yl-25-(4,6-diphenylpyrimidin-2-yl)-15-thia-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene.
What is the SMILES notation for 5-cyclohexa-2,4-dien-1-yl-25-(4,6-diphenylpyrimidin-2-yl)-15-thia-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene?
The canonical SMILES for 5-cyclohexa-2,4-dien-1-yl-25-(4,6-diphenylpyrimidin-2-yl)-15-thia-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene is C1=CCC(n2c3ccccc3c3cc4sc5cc6c7ccccc7n(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)c6cc5c4cc32)C=C1.
What is the InChIKey of 5-cyclohexa-2,4-dien-1-yl-25-(4,6-diphenylpyrimidin-2-yl)-15-thia-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene?
The InChIKey is MCOIZTMHMFCTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4S/c1-4-14-29(15-5-1)38-28-39(30-16-6-2-7-17-30)48-46(47-38)50-41-23-13-11-21-33(41)35-27-45-37(25-43(35)50)36-24-42-34(26-44(36)51-45)32-20-10-12-22-40(32)49(42)31-18-8-3-9-19-31/h1-18,20-28,31H,19H2.
What are the key properties of 5-cyclohexa-2,4-dien-1-yl-25-(4,6-diphenylpyrimidin-2-yl)-15-thia-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene?
5-cyclohexa-2,4-dien-1-yl-25-(4,6-diphenylpyrimidin-2-yl)-15-thia-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene has a molecular weight of 670.84 g/mol, XLogP of 12.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-2,4-dien-1-yl-25-(4,6-diphenylpyrimidin-2-yl)-15-thia-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene is sourced from PubChem (CID 118312811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).