2,4-di(cyclohexa-2,4-dien-1-yl)-6-[7-[4-(9,9-dimethyl-2,3,7,8-tetrahydrofluoren-2-yl)phenyl]-2,7-dihydrooxepin-4-yl]-1,3,5-triazine

C42H41N3O — CID 152804782

IUPAC2,4-di(cyclohexa-2,4-dien-1-yl)-6-[7-[4-(9,9-dimethyl-2,3,7,8-tetrahydrofluoren-2-yl)phenyl]-2,7-dihydrooxepin-4-yl]-1,3,5-triazine
SMILESCC1(C)C2=CC(c3ccc(C4C=CC(c5nc(C6C=CC=CC6)nc(C6C=CC=CC6)n5)=CCO4)cc3)CC=C2C2=C1CCC=C2
InChIInChI=1S/C42H41N3O/c1-42(2)36-16-10-9-15-34(36)35-23-21-33(27-37(35)42)28-17-19-29(20-18-28)38-24-22-32(25-26-46-38)41-44-39(30-11-5-3-6-12-30)43-40(45-41)31-13-7-4-8-14-31/h3-9,11,13,15,17-20,22-25,27,30-31,33,38H,10,12,14,16,21,26H2,1-2H3
InChIKeySPBWHBAYVDPKNE-UHFFFAOYSA-N
MW603.81 g/mol
LogP9.81
Rot. Bonds5

About 2,4-di(cyclohexa-2,4-dien-1-yl)-6-[7-[4-(9,9-dimethyl-2,3,7,8-tetrahydrofluoren-2-yl)phenyl]-2,7-dihydrooxepin-4-yl]-1,3,5-triazine

2,4-di(cyclohexa-2,4-dien-1-yl)-6-[7-[4-(9,9-dimethyl-2,3,7,8-tetrahydrofluoren-2-yl)phenyl]-2,7-dihydrooxepin-4-yl]-1,3,5-triazine (PubChem CID 152804782) has the molecular formula C42H41N3O and a molecular weight of 603.81 g/mol. Its IUPAC name is 2,4-di(cyclohexa-2,4-dien-1-yl)-6-[7-[4-(9,9-dimethyl-2,3,7,8-tetrahydrofluoren-2-yl)phenyl]-2,7-dihydrooxepin-4-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-di(cyclohexa-2,4-dien-1-yl)-6-[7-[4-(9,9-dimethyl-2,3,7,8-tetrahydrofluoren-2-yl)phenyl]-2,7-dihydrooxepin-4-yl]-1,3,5-triazine
PubChem CID152804782
Molecular FormulaC42H41N3O
Molecular Weight603.81 g/mol
Exact Mass603.32
IUPAC Name2,4-di(cyclohexa-2,4-dien-1-yl)-6-[7-[4-(9,9-dimethyl-2,3,7,8-tetrahydrofluoren-2-yl)phenyl]-2,7-dihydrooxepin-4-yl]-1,3,5-triazine
SMILESCC1(C)C2=CC(c3ccc(C4C=CC(c5nc(C6C=CC=CC6)nc(C6C=CC=CC6)n5)=CCO4)cc3)CC=C2C2=C1CCC=C2
InChIInChI=1S/C42H41N3O/c1-42(2)36-16-10-9-15-34(36)35-23-21-33(27-37(35)42)28-17-19-29(20-18-28)38-24-22-32(25-26-46-38)41-44-39(30-11-5-3-6-12-30)43-40(45-41)31-13-7-4-8-14-31/h3-9,11,13,15,17-20,22-25,27,30-31,33,38H,10,12,14,16,21,26H2,1-2H3
InChIKeySPBWHBAYVDPKNE-UHFFFAOYSA-N
XLogP9.81
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.81
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,4-di(cyclohexa-2,4-dien-1-yl)-6-[7-[4-(9,9-dimethyl-2,3,7,8-tetrahydrofluoren-2-yl)phenyl]-2,7-dihydrooxepin-4-yl]-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-di(cyclohexa-2,4-dien-1-yl)-6-[7-[4-(9,9-dimethyl-2,3,7,8-tetrahydrofluoren-2-yl)phenyl]-2,7-dihydrooxepin-4-yl]-1,3,5-triazine?
The IUPAC name of 2,4-di(cyclohexa-2,4-dien-1-yl)-6-[7-[4-(9,9-dimethyl-2,3,7,8-tetrahydrofluoren-2-yl)phenyl]-2,7-dihydrooxepin-4-yl]-1,3,5-triazine (CID 152804782) is 2,4-di(cyclohexa-2,4-dien-1-yl)-6-[7-[4-(9,9-dimethyl-2,3,7,8-tetrahydrofluoren-2-yl)phenyl]-2,7-dihydrooxepin-4-yl]-1,3,5-triazine.
What is the SMILES notation for 2,4-di(cyclohexa-2,4-dien-1-yl)-6-[7-[4-(9,9-dimethyl-2,3,7,8-tetrahydrofluoren-2-yl)phenyl]-2,7-dihydrooxepin-4-yl]-1,3,5-triazine?
The canonical SMILES for 2,4-di(cyclohexa-2,4-dien-1-yl)-6-[7-[4-(9,9-dimethyl-2,3,7,8-tetrahydrofluoren-2-yl)phenyl]-2,7-dihydrooxepin-4-yl]-1,3,5-triazine is CC1(C)C2=CC(c3ccc(C4C=CC(c5nc(C6C=CC=CC6)nc(C6C=CC=CC6)n5)=CCO4)cc3)CC=C2C2=C1CCC=C2.
What is the InChIKey of 2,4-di(cyclohexa-2,4-dien-1-yl)-6-[7-[4-(9,9-dimethyl-2,3,7,8-tetrahydrofluoren-2-yl)phenyl]-2,7-dihydrooxepin-4-yl]-1,3,5-triazine?
The InChIKey is SPBWHBAYVDPKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41N3O/c1-42(2)36-16-10-9-15-34(36)35-23-21-33(27-37(35)42)28-17-19-29(20-18-28)38-24-22-32(25-26-46-38)41-44-39(30-11-5-3-6-12-30)43-40(45-41)31-13-7-4-8-14-31/h3-9,11,13,15,17-20,22-25,27,30-31,33,38H,10,12,14,16,21,26H2,1-2H3.
What are the key properties of 2,4-di(cyclohexa-2,4-dien-1-yl)-6-[7-[4-(9,9-dimethyl-2,3,7,8-tetrahydrofluoren-2-yl)phenyl]-2,7-dihydrooxepin-4-yl]-1,3,5-triazine?
2,4-di(cyclohexa-2,4-dien-1-yl)-6-[7-[4-(9,9-dimethyl-2,3,7,8-tetrahydrofluoren-2-yl)phenyl]-2,7-dihydrooxepin-4-yl]-1,3,5-triazine has a molecular weight of 603.81 g/mol, XLogP of 9.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-di(cyclohexa-2,4-dien-1-yl)-6-[7-[4-(9,9-dimethyl-2,3,7,8-tetrahydrofluoren-2-yl)phenyl]-2,7-dihydrooxepin-4-yl]-1,3,5-triazine is sourced from PubChem (CID 152804782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).