2-[5-(1,2,3,4,4b,8a,9,10,11,12-decahydrotriphenylen-2-yl)-4-(1,2-dihydro-1,3-diazet-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-yl-1,3,5-triazinane

C41H51N5 — CID 146646697

IUPAC2-[5-(1,2,3,4,4b,8a,9,10,11,12-decahydrotriphenylen-2-yl)-4-(1,2-dihydro-1,3-diazet-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-yl-1,3,5-triazinane
SMILESC1=CC2C3=C(CCCC3)C3=C(CCC(C4CC(C5NC(C6=CCCC=C6)NC(C6C=CCCC6)N5)=CC=C4C4N=CN4)C3)C2C=C1
InChIInChI=1S/C41H51N5/c1-3-11-26(12-4-1)38-44-39(27-13-5-2-6-14-27)46-40(45-38)29-20-22-35(41-42-25-43-41)36(24-29)28-19-21-34-32-17-8-7-15-30(32)31-16-9-10-18-33(31)37(34)23-28/h3,5,7-8,11-13,15,17,20,22,25,27-28,30,32,36,38-41,44-46H,1-2,4,6,9-10,14,16,18-19,21,23-24H2,(H,42,43)
InChIKeyHWLKRKCPBHPVSZ-UHFFFAOYSA-N
MW613.89 g/mol
LogP7.55
Rot. Bonds5

About 2-[5-(1,2,3,4,4b,8a,9,10,11,12-decahydrotriphenylen-2-yl)-4-(1,2-dihydro-1,3-diazet-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-yl-1,3,5-triazinane

2-[5-(1,2,3,4,4b,8a,9,10,11,12-decahydrotriphenylen-2-yl)-4-(1,2-dihydro-1,3-diazet-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-yl-1,3,5-triazinane (PubChem CID 146646697) has the molecular formula C41H51N5 and a molecular weight of 613.89 g/mol. Its IUPAC name is 2-[5-(1,2,3,4,4b,8a,9,10,11,12-decahydrotriphenylen-2-yl)-4-(1,2-dihydro-1,3-diazet-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-yl-1,3,5-triazinane.

Molecular Properties

Compound Name2-[5-(1,2,3,4,4b,8a,9,10,11,12-decahydrotriphenylen-2-yl)-4-(1,2-dihydro-1,3-diazet-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-yl-1,3,5-triazinane
PubChem CID146646697
Molecular FormulaC41H51N5
Molecular Weight613.89 g/mol
Exact Mass613.41
IUPAC Name2-[5-(1,2,3,4,4b,8a,9,10,11,12-decahydrotriphenylen-2-yl)-4-(1,2-dihydro-1,3-diazet-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-yl-1,3,5-triazinane
SMILESC1=CC2C3=C(CCCC3)C3=C(CCC(C4CC(C5NC(C6=CCCC=C6)NC(C6C=CCCC6)N5)=CC=C4C4N=CN4)C3)C2C=C1
InChIInChI=1S/C41H51N5/c1-3-11-26(12-4-1)38-44-39(27-13-5-2-6-14-27)46-40(45-38)29-20-22-35(41-42-25-43-41)36(24-29)28-19-21-34-32-17-8-7-15-30(32)31-16-9-10-18-33(31)37(34)23-28/h3,5,7-8,11-13,15,17,20,22,25,27-28,30,32,36,38-41,44-46H,1-2,4,6,9-10,14,16,18-19,21,23-24H2,(H,42,43)
InChIKeyHWLKRKCPBHPVSZ-UHFFFAOYSA-N
XLogP7.55
TPSA60.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.89
LogP ≤ 57.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[5-(1,2,3,4,4b,8a,9,10,11,12-decahydrotriphenylen-2-yl)-4-(1,2-dihydro-1,3-diazet-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-yl-1,3,5-triazinane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,2,3,4,4b,8a,9,10,11,12-decahydrotriphenylen-2-yl)-4-(1,2-dihydro-1,3-diazet-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-yl-1,3,5-triazinane?
The IUPAC name of 2-[5-(1,2,3,4,4b,8a,9,10,11,12-decahydrotriphenylen-2-yl)-4-(1,2-dihydro-1,3-diazet-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-yl-1,3,5-triazinane (CID 146646697) is 2-[5-(1,2,3,4,4b,8a,9,10,11,12-decahydrotriphenylen-2-yl)-4-(1,2-dihydro-1,3-diazet-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-yl-1,3,5-triazinane.
What is the SMILES notation for 2-[5-(1,2,3,4,4b,8a,9,10,11,12-decahydrotriphenylen-2-yl)-4-(1,2-dihydro-1,3-diazet-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-yl-1,3,5-triazinane?
The canonical SMILES for 2-[5-(1,2,3,4,4b,8a,9,10,11,12-decahydrotriphenylen-2-yl)-4-(1,2-dihydro-1,3-diazet-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-yl-1,3,5-triazinane is C1=CC2C3=C(CCCC3)C3=C(CCC(C4CC(C5NC(C6=CCCC=C6)NC(C6C=CCCC6)N5)=CC=C4C4N=CN4)C3)C2C=C1.
What is the InChIKey of 2-[5-(1,2,3,4,4b,8a,9,10,11,12-decahydrotriphenylen-2-yl)-4-(1,2-dihydro-1,3-diazet-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-yl-1,3,5-triazinane?
The InChIKey is HWLKRKCPBHPVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N5/c1-3-11-26(12-4-1)38-44-39(27-13-5-2-6-14-27)46-40(45-38)29-20-22-35(41-42-25-43-41)36(24-29)28-19-21-34-32-17-8-7-15-30(32)31-16-9-10-18-33(31)37(34)23-28/h3,5,7-8,11-13,15,17,20,22,25,27-28,30,32,36,38-41,44-46H,1-2,4,6,9-10,14,16,18-19,21,23-24H2,(H,42,43).
What are the key properties of 2-[5-(1,2,3,4,4b,8a,9,10,11,12-decahydrotriphenylen-2-yl)-4-(1,2-dihydro-1,3-diazet-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-yl-1,3,5-triazinane?
2-[5-(1,2,3,4,4b,8a,9,10,11,12-decahydrotriphenylen-2-yl)-4-(1,2-dihydro-1,3-diazet-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-yl-1,3,5-triazinane has a molecular weight of 613.89 g/mol, XLogP of 7.55, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,2,3,4,4b,8a,9,10,11,12-decahydrotriphenylen-2-yl)-4-(1,2-dihydro-1,3-diazet-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-yl-1,3,5-triazinane is sourced from PubChem (CID 146646697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).