2-[3-(1,2,4a,10a-tetrahydrophenanthren-9-yl)-5-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-4-(cyclohexen-1-yl)-6-cyclohex-3-en-1-yl-1,3,5-triazinane

C39H46N4 — CID 130440911

IUPAC2-[3-(1,2,4a,10a-tetrahydrophenanthren-9-yl)-5-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-4-(cyclohexen-1-yl)-6-cyclohex-3-en-1-yl-1,3,5-triazinane
SMILESC1=CC2c3ccccc3C(c3cc(C4=NCCC4)cc(C4NC(C5=CCCCC5)NC(C5CC=CCC5)N4)c3)=CC2CC1
InChIInChI=1S/C39H46N4/c1-3-12-26(13-4-1)37-41-38(27-14-5-2-6-15-27)43-39(42-37)31-23-29(22-30(24-31)36-20-11-21-40-36)35-25-28-16-7-8-17-32(28)33-18-9-10-19-34(33)35/h1,3,8-10,14,17-19,22-26,28,32,37-39,41-43H,2,4-7,11-13,15-16,20-21H2
InChIKeyONKRCIJTUYUCET-UHFFFAOYSA-N
MW570.83 g/mol
LogP8.05
Rot. Bonds5

About 2-[3-(1,2,4a,10a-tetrahydrophenanthren-9-yl)-5-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-4-(cyclohexen-1-yl)-6-cyclohex-3-en-1-yl-1,3,5-triazinane

2-[3-(1,2,4a,10a-tetrahydrophenanthren-9-yl)-5-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-4-(cyclohexen-1-yl)-6-cyclohex-3-en-1-yl-1,3,5-triazinane (PubChem CID 130440911) has the molecular formula C39H46N4 and a molecular weight of 570.83 g/mol. Its IUPAC name is 2-[3-(1,2,4a,10a-tetrahydrophenanthren-9-yl)-5-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-4-(cyclohexen-1-yl)-6-cyclohex-3-en-1-yl-1,3,5-triazinane.

Molecular Properties

Compound Name2-[3-(1,2,4a,10a-tetrahydrophenanthren-9-yl)-5-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-4-(cyclohexen-1-yl)-6-cyclohex-3-en-1-yl-1,3,5-triazinane
PubChem CID130440911
Molecular FormulaC39H46N4
Molecular Weight570.83 g/mol
Exact Mass570.37
IUPAC Name2-[3-(1,2,4a,10a-tetrahydrophenanthren-9-yl)-5-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-4-(cyclohexen-1-yl)-6-cyclohex-3-en-1-yl-1,3,5-triazinane
SMILESC1=CC2c3ccccc3C(c3cc(C4=NCCC4)cc(C4NC(C5=CCCCC5)NC(C5CC=CCC5)N4)c3)=CC2CC1
InChIInChI=1S/C39H46N4/c1-3-12-26(13-4-1)37-41-38(27-14-5-2-6-15-27)43-39(42-37)31-23-29(22-30(24-31)36-20-11-21-40-36)35-25-28-16-7-8-17-32(28)33-18-9-10-19-34(33)35/h1,3,8-10,14,17-19,22-26,28,32,37-39,41-43H,2,4-7,11-13,15-16,20-21H2
InChIKeyONKRCIJTUYUCET-UHFFFAOYSA-N
XLogP8.05
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.83
LogP ≤ 58.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(1,2,4a,10a-tetrahydrophenanthren-9-yl)-5-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-4-(cyclohexen-1-yl)-6-cyclohex-3-en-1-yl-1,3,5-triazinane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,2,4a,10a-tetrahydrophenanthren-9-yl)-5-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-4-(cyclohexen-1-yl)-6-cyclohex-3-en-1-yl-1,3,5-triazinane?
The IUPAC name of 2-[3-(1,2,4a,10a-tetrahydrophenanthren-9-yl)-5-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-4-(cyclohexen-1-yl)-6-cyclohex-3-en-1-yl-1,3,5-triazinane (CID 130440911) is 2-[3-(1,2,4a,10a-tetrahydrophenanthren-9-yl)-5-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-4-(cyclohexen-1-yl)-6-cyclohex-3-en-1-yl-1,3,5-triazinane.
What is the SMILES notation for 2-[3-(1,2,4a,10a-tetrahydrophenanthren-9-yl)-5-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-4-(cyclohexen-1-yl)-6-cyclohex-3-en-1-yl-1,3,5-triazinane?
The canonical SMILES for 2-[3-(1,2,4a,10a-tetrahydrophenanthren-9-yl)-5-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-4-(cyclohexen-1-yl)-6-cyclohex-3-en-1-yl-1,3,5-triazinane is C1=CC2c3ccccc3C(c3cc(C4=NCCC4)cc(C4NC(C5=CCCCC5)NC(C5CC=CCC5)N4)c3)=CC2CC1.
What is the InChIKey of 2-[3-(1,2,4a,10a-tetrahydrophenanthren-9-yl)-5-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-4-(cyclohexen-1-yl)-6-cyclohex-3-en-1-yl-1,3,5-triazinane?
The InChIKey is ONKRCIJTUYUCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N4/c1-3-12-26(13-4-1)37-41-38(27-14-5-2-6-15-27)43-39(42-37)31-23-29(22-30(24-31)36-20-11-21-40-36)35-25-28-16-7-8-17-32(28)33-18-9-10-19-34(33)35/h1,3,8-10,14,17-19,22-26,28,32,37-39,41-43H,2,4-7,11-13,15-16,20-21H2.
What are the key properties of 2-[3-(1,2,4a,10a-tetrahydrophenanthren-9-yl)-5-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-4-(cyclohexen-1-yl)-6-cyclohex-3-en-1-yl-1,3,5-triazinane?
2-[3-(1,2,4a,10a-tetrahydrophenanthren-9-yl)-5-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-4-(cyclohexen-1-yl)-6-cyclohex-3-en-1-yl-1,3,5-triazinane has a molecular weight of 570.83 g/mol, XLogP of 8.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,2,4a,10a-tetrahydrophenanthren-9-yl)-5-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-4-(cyclohexen-1-yl)-6-cyclohex-3-en-1-yl-1,3,5-triazinane is sourced from PubChem (CID 130440911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).