9-[2-[2-cyclohexa-1,5-dien-1-yl-6-[2-(1,2,7,8-tetrahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,3-dien-1-yl]carbazole

C45H41N5 — CID 175623925

IUPAC9-[2-[2-cyclohexa-1,5-dien-1-yl-6-[2-(1,2,7,8-tetrahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,3-dien-1-yl]carbazole
SMILESC1=CCC(C2=NC(C3=C(n4c5ccccc5c5ccccc54)CCC=C3)N=C(C3=CCCC=C3)N2)C(n2c3c(c4c2CCC=C4)C=CCC3)=C1
InChIInChI=1S/C45H41N5/c1-2-16-30(17-3-1)43-46-44(35-22-8-14-28-41(35)49-37-24-10-4-18-31(37)32-19-5-11-25-38(32)49)48-45(47-43)36-23-9-15-29-42(36)50-39-26-12-6-20-33(39)34-21-7-13-27-40(34)50/h2,4-11,15-22,24-25,29,36,44H,1,3,12-14,23,26-28H2,(H,46,47,48)
InChIKeyQTKGFAOPTWGTQJ-UHFFFAOYSA-N
MW651.86 g/mol
LogP10.20
Rot. Bonds5

About 9-[2-[2-cyclohexa-1,5-dien-1-yl-6-[2-(1,2,7,8-tetrahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,3-dien-1-yl]carbazole

9-[2-[2-cyclohexa-1,5-dien-1-yl-6-[2-(1,2,7,8-tetrahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,3-dien-1-yl]carbazole (PubChem CID 175623925) has the molecular formula C45H41N5 and a molecular weight of 651.86 g/mol. Its IUPAC name is 9-[2-[2-cyclohexa-1,5-dien-1-yl-6-[2-(1,2,7,8-tetrahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,3-dien-1-yl]carbazole.

Molecular Properties

Compound Name9-[2-[2-cyclohexa-1,5-dien-1-yl-6-[2-(1,2,7,8-tetrahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,3-dien-1-yl]carbazole
PubChem CID175623925
Molecular FormulaC45H41N5
Molecular Weight651.86 g/mol
Exact Mass651.34
IUPAC Name9-[2-[2-cyclohexa-1,5-dien-1-yl-6-[2-(1,2,7,8-tetrahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,3-dien-1-yl]carbazole
SMILESC1=CCC(C2=NC(C3=C(n4c5ccccc5c5ccccc54)CCC=C3)N=C(C3=CCCC=C3)N2)C(n2c3c(c4c2CCC=C4)C=CCC3)=C1
InChIInChI=1S/C45H41N5/c1-2-16-30(17-3-1)43-46-44(35-22-8-14-28-41(35)49-37-24-10-4-18-31(37)32-19-5-11-25-38(32)49)48-45(47-43)36-23-9-15-29-42(36)50-39-26-12-6-20-33(39)34-21-7-13-27-40(34)50/h2,4-11,15-22,24-25,29,36,44H,1,3,12-14,23,26-28H2,(H,46,47,48)
InChIKeyQTKGFAOPTWGTQJ-UHFFFAOYSA-N
XLogP10.20
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.86
LogP ≤ 510.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-[2-[2-cyclohexa-1,5-dien-1-yl-6-[2-(1,2,7,8-tetrahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,3-dien-1-yl]carbazole with MolForge

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Related Compounds

6-[1-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]cyclohexa-1,3-diene-1-carbonitrile
CID 146518039
11-[4-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-ylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-5-[4-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-ylpyrimidin-2-yl)phenyl]-9,10-dihydroindolo[3,2-b]carbazole
CID 170205856
14,22-diphenyl-9,14,22-triazahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),5,7,15(23),16(21),17-heptaene
CID 118203367
22-cyclohexa-1,5-dien-1-yl-14-phenyl-9,14,22-triazahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),5,7,15(23),16(21),17-heptaene
CID 118203686
5-[6-[2-(4-cyclohexa-1,5-dien-1-ylphenyl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]-1,2-dihydropyridin-3-yl]-7-phenylindolo[2,3-b]carbazole
CID 146359307
1-(6,6a-dihydrobenzo[b]carbazol-5-yl)-5-[6-(2-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,3-dien-1-yl]-3,4-dihydrobenzo[b]carbazole
CID 139569967
N-[4-(2-carbazol-9-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-[4-(2-phenylcyclohexa-1,5-dien-1-yl)phenyl]dibenzothiophen-4-amine
CID 155396571
9-(6-methylcyclohexa-1,3-dien-1-yl)carbazole
CID 152848775
9-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)carbazole
CID 145272973
9-cyclohexa-1,3-dien-1-yl-1-[9-(4-phenylphenyl)-7,8-dihydrocarbazol-1-yl]carbazole
CID 169037269
10'-[4-(4,4a-dihydrocarbazol-9-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),18-octaene]
CID 160692127
4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole
CID 139556427

Frequently Asked Questions

What is the IUPAC name of 9-[2-[2-cyclohexa-1,5-dien-1-yl-6-[2-(1,2,7,8-tetrahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,3-dien-1-yl]carbazole?
The IUPAC name of 9-[2-[2-cyclohexa-1,5-dien-1-yl-6-[2-(1,2,7,8-tetrahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,3-dien-1-yl]carbazole (CID 175623925) is 9-[2-[2-cyclohexa-1,5-dien-1-yl-6-[2-(1,2,7,8-tetrahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,3-dien-1-yl]carbazole.
What is the SMILES notation for 9-[2-[2-cyclohexa-1,5-dien-1-yl-6-[2-(1,2,7,8-tetrahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,3-dien-1-yl]carbazole?
The canonical SMILES for 9-[2-[2-cyclohexa-1,5-dien-1-yl-6-[2-(1,2,7,8-tetrahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,3-dien-1-yl]carbazole is C1=CCC(C2=NC(C3=C(n4c5ccccc5c5ccccc54)CCC=C3)N=C(C3=CCCC=C3)N2)C(n2c3c(c4c2CCC=C4)C=CCC3)=C1.
What is the InChIKey of 9-[2-[2-cyclohexa-1,5-dien-1-yl-6-[2-(1,2,7,8-tetrahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,3-dien-1-yl]carbazole?
The InChIKey is QTKGFAOPTWGTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41N5/c1-2-16-30(17-3-1)43-46-44(35-22-8-14-28-41(35)49-37-24-10-4-18-31(37)32-19-5-11-25-38(32)49)48-45(47-43)36-23-9-15-29-42(36)50-39-26-12-6-20-33(39)34-21-7-13-27-40(34)50/h2,4-11,15-22,24-25,29,36,44H,1,3,12-14,23,26-28H2,(H,46,47,48).
What are the key properties of 9-[2-[2-cyclohexa-1,5-dien-1-yl-6-[2-(1,2,7,8-tetrahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,3-dien-1-yl]carbazole?
9-[2-[2-cyclohexa-1,5-dien-1-yl-6-[2-(1,2,7,8-tetrahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,3-dien-1-yl]carbazole has a molecular weight of 651.86 g/mol, XLogP of 10.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[2-cyclohexa-1,5-dien-1-yl-6-[2-(1,2,7,8-tetrahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,3-dien-1-yl]carbazole is sourced from PubChem (CID 175623925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).