4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-2-[4-(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1H-pyrrol-5-yl)-2-methyl-5-(3,4,5,6,7,8,9,10-octahydrophenanthren-9-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine

C46H56N4 — CID 146647164

IUPAC4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-2-[4-(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1H-pyrrol-5-yl)-2-methyl-5-(3,4,5,6,7,8,9,10-octahydrophenanthren-9-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESCC1C=C(C2=CCC(C3=CCCC=C3)N2)C(C2CC3=C(CCC=C3)C3=C2CCCC3)CC1C1NC(C2=CCCC=C2)=NC(C2=CC=CCC2)N1
InChIInChI=1S/C46H56N4/c1-30-27-41(43-26-25-42(47-43)31-15-5-2-6-16-31)40(39-28-34-21-11-12-22-35(34)36-23-13-14-24-37(36)39)29-38(30)46-49-44(32-17-7-3-8-18-32)48-45(50-46)33-19-9-4-10-20-33/h3,5,7,9,11,15-17,19-21,26-27,30,38-40,42,44,46-47,49H,2,4,6,8,10,12-14,18,22-25,28-29H2,1H3,(H,48,50)
InChIKeyXRRQAVAVTLOQPD-UHFFFAOYSA-N
MW664.98 g/mol
LogP10.04
Rot. Bonds6

About 4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-2-[4-(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1H-pyrrol-5-yl)-2-methyl-5-(3,4,5,6,7,8,9,10-octahydrophenanthren-9-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine

4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-2-[4-(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1H-pyrrol-5-yl)-2-methyl-5-(3,4,5,6,7,8,9,10-octahydrophenanthren-9-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 146647164) has the molecular formula C46H56N4 and a molecular weight of 664.98 g/mol. Its IUPAC name is 4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-2-[4-(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1H-pyrrol-5-yl)-2-methyl-5-(3,4,5,6,7,8,9,10-octahydrophenanthren-9-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

Compound Name4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-2-[4-(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1H-pyrrol-5-yl)-2-methyl-5-(3,4,5,6,7,8,9,10-octahydrophenanthren-9-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine
PubChem CID146647164
Molecular FormulaC46H56N4
Molecular Weight664.98 g/mol
Exact Mass664.45
IUPAC Name4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-2-[4-(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1H-pyrrol-5-yl)-2-methyl-5-(3,4,5,6,7,8,9,10-octahydrophenanthren-9-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESCC1C=C(C2=CCC(C3=CCCC=C3)N2)C(C2CC3=C(CCC=C3)C3=C2CCCC3)CC1C1NC(C2=CCCC=C2)=NC(C2=CC=CCC2)N1
InChIInChI=1S/C46H56N4/c1-30-27-41(43-26-25-42(47-43)31-15-5-2-6-16-31)40(39-28-34-21-11-12-22-35(34)36-23-13-14-24-37(36)39)29-38(30)46-49-44(32-17-7-3-8-18-32)48-45(50-46)33-19-9-4-10-20-33/h3,5,7,9,11,15-17,19-21,26-27,30,38-40,42,44,46-47,49H,2,4,6,8,10,12-14,18,22-25,28-29H2,1H3,(H,48,50)
InChIKeyXRRQAVAVTLOQPD-UHFFFAOYSA-N
XLogP10.04
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.98
LogP ≤ 510.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-2-[4-(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1H-pyrrol-5-yl)-2-methyl-5-(3,4,5,6,7,8,9,10-octahydrophenanthren-9-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-2-[4-(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1H-pyrrol-5-yl)-2-methyl-5-(3,4,5,6,7,8,9,10-octahydrophenanthren-9-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine?
The IUPAC name of 4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-2-[4-(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1H-pyrrol-5-yl)-2-methyl-5-(3,4,5,6,7,8,9,10-octahydrophenanthren-9-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine (CID 146647164) is 4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-2-[4-(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1H-pyrrol-5-yl)-2-methyl-5-(3,4,5,6,7,8,9,10-octahydrophenanthren-9-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine.
What is the SMILES notation for 4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-2-[4-(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1H-pyrrol-5-yl)-2-methyl-5-(3,4,5,6,7,8,9,10-octahydrophenanthren-9-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine?
The canonical SMILES for 4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-2-[4-(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1H-pyrrol-5-yl)-2-methyl-5-(3,4,5,6,7,8,9,10-octahydrophenanthren-9-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine is CC1C=C(C2=CCC(C3=CCCC=C3)N2)C(C2CC3=C(CCC=C3)C3=C2CCCC3)CC1C1NC(C2=CCCC=C2)=NC(C2=CC=CCC2)N1.
What is the InChIKey of 4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-2-[4-(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1H-pyrrol-5-yl)-2-methyl-5-(3,4,5,6,7,8,9,10-octahydrophenanthren-9-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine?
The InChIKey is XRRQAVAVTLOQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N4/c1-30-27-41(43-26-25-42(47-43)31-15-5-2-6-16-31)40(39-28-34-21-11-12-22-35(34)36-23-13-14-24-37(36)39)29-38(30)46-49-44(32-17-7-3-8-18-32)48-45(50-46)33-19-9-4-10-20-33/h3,5,7,9,11,15-17,19-21,26-27,30,38-40,42,44,46-47,49H,2,4,6,8,10,12-14,18,22-25,28-29H2,1H3,(H,48,50).
What are the key properties of 4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-2-[4-(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1H-pyrrol-5-yl)-2-methyl-5-(3,4,5,6,7,8,9,10-octahydrophenanthren-9-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine?
4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-2-[4-(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1H-pyrrol-5-yl)-2-methyl-5-(3,4,5,6,7,8,9,10-octahydrophenanthren-9-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine has a molecular weight of 664.98 g/mol, XLogP of 10.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-2-[4-(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1H-pyrrol-5-yl)-2-methyl-5-(3,4,5,6,7,8,9,10-octahydrophenanthren-9-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 146647164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).