2-[6-(4a-methyl-9,9a-dihydro-8aH-anthracen-9-yl)-4-(4-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-methyl-1,3,5-triazinan-2-yl)cyclohex-3-en-1-yl]-3a,4,5,7a-tetrahydro-1H-indole

C45H54N4 — CID 146646720

IUPAC2-[6-(4a-methyl-9,9a-dihydro-8aH-anthracen-9-yl)-4-(4-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-methyl-1,3,5-triazinan-2-yl)cyclohex-3-en-1-yl]-3a,4,5,7a-tetrahydro-1H-indole
SMILESCN1C(C2=CCCC=C2)NC(C2=CCC(C3=CC4CCC=CC4N3)C(C3C4C=CC=CC4=CC4(C)C=CC=CC34)C2)NC1C1C=CC=CC1
InChIInChI=1S/C45H54N4/c1-45-26-14-13-22-38(45)41(35-21-11-9-20-34(35)29-45)37-27-33(24-25-36(37)40-28-32-19-10-12-23-39(32)46-40)42-47-43(30-15-5-3-6-16-30)49(2)44(48-42)31-17-7-4-8-18-31/h3,5-7,9,11-15,17-18,20-24,26,28-30,32,35-39,41-44,46-48H,4,8,10,16,19,25,27H2,1-2H3
InChIKeyHSAQVVYTZQZJLW-UHFFFAOYSA-N
MW650.95 g/mol
LogP8.32
Rot. Bonds5

About 2-[6-(4a-methyl-9,9a-dihydro-8aH-anthracen-9-yl)-4-(4-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-methyl-1,3,5-triazinan-2-yl)cyclohex-3-en-1-yl]-3a,4,5,7a-tetrahydro-1H-indole

2-[6-(4a-methyl-9,9a-dihydro-8aH-anthracen-9-yl)-4-(4-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-methyl-1,3,5-triazinan-2-yl)cyclohex-3-en-1-yl]-3a,4,5,7a-tetrahydro-1H-indole (PubChem CID 146646720) has the molecular formula C45H54N4 and a molecular weight of 650.95 g/mol. Its IUPAC name is 2-[6-(4a-methyl-9,9a-dihydro-8aH-anthracen-9-yl)-4-(4-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-methyl-1,3,5-triazinan-2-yl)cyclohex-3-en-1-yl]-3a,4,5,7a-tetrahydro-1H-indole.

Molecular Properties

Compound Name2-[6-(4a-methyl-9,9a-dihydro-8aH-anthracen-9-yl)-4-(4-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-methyl-1,3,5-triazinan-2-yl)cyclohex-3-en-1-yl]-3a,4,5,7a-tetrahydro-1H-indole
PubChem CID146646720
Molecular FormulaC45H54N4
Molecular Weight650.95 g/mol
Exact Mass650.43
IUPAC Name2-[6-(4a-methyl-9,9a-dihydro-8aH-anthracen-9-yl)-4-(4-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-methyl-1,3,5-triazinan-2-yl)cyclohex-3-en-1-yl]-3a,4,5,7a-tetrahydro-1H-indole
SMILESCN1C(C2=CCCC=C2)NC(C2=CCC(C3=CC4CCC=CC4N3)C(C3C4C=CC=CC4=CC4(C)C=CC=CC34)C2)NC1C1C=CC=CC1
InChIInChI=1S/C45H54N4/c1-45-26-14-13-22-38(45)41(35-21-11-9-20-34(35)29-45)37-27-33(24-25-36(37)40-28-32-19-10-12-23-39(32)46-40)42-47-43(30-15-5-3-6-16-30)49(2)44(48-42)31-17-7-4-8-18-31/h3,5-7,9,11-15,17-18,20-24,26,28-30,32,35-39,41-44,46-48H,4,8,10,16,19,25,27H2,1-2H3
InChIKeyHSAQVVYTZQZJLW-UHFFFAOYSA-N
XLogP8.32
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.95
LogP ≤ 58.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[6-(4a-methyl-9,9a-dihydro-8aH-anthracen-9-yl)-4-(4-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-methyl-1,3,5-triazinan-2-yl)cyclohex-3-en-1-yl]-3a,4,5,7a-tetrahydro-1H-indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4a-methyl-9,9a-dihydro-8aH-anthracen-9-yl)-4-(4-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-methyl-1,3,5-triazinan-2-yl)cyclohex-3-en-1-yl]-3a,4,5,7a-tetrahydro-1H-indole?
The IUPAC name of 2-[6-(4a-methyl-9,9a-dihydro-8aH-anthracen-9-yl)-4-(4-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-methyl-1,3,5-triazinan-2-yl)cyclohex-3-en-1-yl]-3a,4,5,7a-tetrahydro-1H-indole (CID 146646720) is 2-[6-(4a-methyl-9,9a-dihydro-8aH-anthracen-9-yl)-4-(4-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-methyl-1,3,5-triazinan-2-yl)cyclohex-3-en-1-yl]-3a,4,5,7a-tetrahydro-1H-indole.
What is the SMILES notation for 2-[6-(4a-methyl-9,9a-dihydro-8aH-anthracen-9-yl)-4-(4-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-methyl-1,3,5-triazinan-2-yl)cyclohex-3-en-1-yl]-3a,4,5,7a-tetrahydro-1H-indole?
The canonical SMILES for 2-[6-(4a-methyl-9,9a-dihydro-8aH-anthracen-9-yl)-4-(4-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-methyl-1,3,5-triazinan-2-yl)cyclohex-3-en-1-yl]-3a,4,5,7a-tetrahydro-1H-indole is CN1C(C2=CCCC=C2)NC(C2=CCC(C3=CC4CCC=CC4N3)C(C3C4C=CC=CC4=CC4(C)C=CC=CC34)C2)NC1C1C=CC=CC1.
What is the InChIKey of 2-[6-(4a-methyl-9,9a-dihydro-8aH-anthracen-9-yl)-4-(4-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-methyl-1,3,5-triazinan-2-yl)cyclohex-3-en-1-yl]-3a,4,5,7a-tetrahydro-1H-indole?
The InChIKey is HSAQVVYTZQZJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N4/c1-45-26-14-13-22-38(45)41(35-21-11-9-20-34(35)29-45)37-27-33(24-25-36(37)40-28-32-19-10-12-23-39(32)46-40)42-47-43(30-15-5-3-6-16-30)49(2)44(48-42)31-17-7-4-8-18-31/h3,5-7,9,11-15,17-18,20-24,26,28-30,32,35-39,41-44,46-48H,4,8,10,16,19,25,27H2,1-2H3.
What are the key properties of 2-[6-(4a-methyl-9,9a-dihydro-8aH-anthracen-9-yl)-4-(4-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-methyl-1,3,5-triazinan-2-yl)cyclohex-3-en-1-yl]-3a,4,5,7a-tetrahydro-1H-indole?
2-[6-(4a-methyl-9,9a-dihydro-8aH-anthracen-9-yl)-4-(4-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-methyl-1,3,5-triazinan-2-yl)cyclohex-3-en-1-yl]-3a,4,5,7a-tetrahydro-1H-indole has a molecular weight of 650.95 g/mol, XLogP of 8.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4a-methyl-9,9a-dihydro-8aH-anthracen-9-yl)-4-(4-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-methyl-1,3,5-triazinan-2-yl)cyclohex-3-en-1-yl]-3a,4,5,7a-tetrahydro-1H-indole is sourced from PubChem (CID 146646720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).