5-cyclohex-2-en-1-yl-10-[3-[4,6-di(cyclohexa-1,3-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-5-(3-phenylcyclohexa-1,3-dien-1-yl)-2-pyridinyl]-4,4a,8,9-tetrahydro-[1]benzofuro[3,2-c]carbazole

C56H53N5O — CID 146428895

IUPAC5-cyclohex-2-en-1-yl-10-[3-[4,6-di(cyclohexa-1,3-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-5-(3-phenylcyclohexa-1,3-dien-1-yl)-2-pyridinyl]-4,4a,8,9-tetrahydro-[1]benzofuro[3,2-c]carbazole
SMILESC1=CCCC(C2=NC(C3=CC=CCC3)NC(c3cc(C4=CC(c5ccccc5)=CCC4)cnc3C3=Cc4oc5c6c(ccc5c4CC3)N(C3C=CCCC3)C3CC=CC=C63)N2)=C1
InChIInChI=1S/C56H53N5O/c1-5-16-36(17-6-1)39-22-15-23-40(32-39)42-33-47(56-59-54(37-18-7-2-8-19-37)58-55(60-56)38-20-9-3-10-21-38)52(57-35-42)41-28-29-44-45-30-31-49-51(53(45)62-50(44)34-41)46-26-13-14-27-48(46)61(49)43-24-11-4-12-25-43/h1-3,5-7,9,11,13-14,16-18,20,22,24,26,30-35,43,48,54,56,59H,4,8,10,12,15,19,21,23,25,27-29H2,(H,58,60)
InChIKeyZQLKZRBLZSMYLV-UHFFFAOYSA-N
MW812.07 g/mol
LogP12.68
Rot. Bonds7

About 5-cyclohex-2-en-1-yl-10-[3-[4,6-di(cyclohexa-1,3-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-5-(3-phenylcyclohexa-1,3-dien-1-yl)-2-pyridinyl]-4,4a,8,9-tetrahydro-[1]benzofuro[3,2-c]carbazole

5-cyclohex-2-en-1-yl-10-[3-[4,6-di(cyclohexa-1,3-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-5-(3-phenylcyclohexa-1,3-dien-1-yl)-2-pyridinyl]-4,4a,8,9-tetrahydro-[1]benzofuro[3,2-c]carbazole (PubChem CID 146428895) has the molecular formula C56H53N5O and a molecular weight of 812.07 g/mol. Its IUPAC name is 5-cyclohex-2-en-1-yl-10-[3-[4,6-di(cyclohexa-1,3-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-5-(3-phenylcyclohexa-1,3-dien-1-yl)-2-pyridinyl]-4,4a,8,9-tetrahydro-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

Compound Name5-cyclohex-2-en-1-yl-10-[3-[4,6-di(cyclohexa-1,3-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-5-(3-phenylcyclohexa-1,3-dien-1-yl)-2-pyridinyl]-4,4a,8,9-tetrahydro-[1]benzofuro[3,2-c]carbazole
PubChem CID146428895
Molecular FormulaC56H53N5O
Molecular Weight812.07 g/mol
Exact Mass811.43
IUPAC Name5-cyclohex-2-en-1-yl-10-[3-[4,6-di(cyclohexa-1,3-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-5-(3-phenylcyclohexa-1,3-dien-1-yl)-2-pyridinyl]-4,4a,8,9-tetrahydro-[1]benzofuro[3,2-c]carbazole
SMILESC1=CCCC(C2=NC(C3=CC=CCC3)NC(c3cc(C4=CC(c5ccccc5)=CCC4)cnc3C3=Cc4oc5c6c(ccc5c4CC3)N(C3C=CCCC3)C3CC=CC=C63)N2)=C1
InChIInChI=1S/C56H53N5O/c1-5-16-36(17-6-1)39-22-15-23-40(32-39)42-33-47(56-59-54(37-18-7-2-8-19-37)58-55(60-56)38-20-9-3-10-21-38)52(57-35-42)41-28-29-44-45-30-31-49-51(53(45)62-50(44)34-41)46-26-13-14-27-48(46)61(49)43-24-11-4-12-25-43/h1-3,5-7,9,11,13-14,16-18,20,22,24,26,30-35,43,48,54,56,59H,4,8,10,12,15,19,21,23,25,27-29H2,(H,58,60)
InChIKeyZQLKZRBLZSMYLV-UHFFFAOYSA-N
XLogP12.68
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.07
LogP ≤ 512.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-cyclohex-2-en-1-yl-10-[3-[4,6-di(cyclohexa-1,3-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-5-(3-phenylcyclohexa-1,3-dien-1-yl)-2-pyridinyl]-4,4a,8,9-tetrahydro-[1]benzofuro[3,2-c]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohex-2-en-1-yl-10-[3-[4,6-di(cyclohexa-1,3-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-5-(3-phenylcyclohexa-1,3-dien-1-yl)-2-pyridinyl]-4,4a,8,9-tetrahydro-[1]benzofuro[3,2-c]carbazole?
The IUPAC name of 5-cyclohex-2-en-1-yl-10-[3-[4,6-di(cyclohexa-1,3-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-5-(3-phenylcyclohexa-1,3-dien-1-yl)-2-pyridinyl]-4,4a,8,9-tetrahydro-[1]benzofuro[3,2-c]carbazole (CID 146428895) is 5-cyclohex-2-en-1-yl-10-[3-[4,6-di(cyclohexa-1,3-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-5-(3-phenylcyclohexa-1,3-dien-1-yl)-2-pyridinyl]-4,4a,8,9-tetrahydro-[1]benzofuro[3,2-c]carbazole.
What is the SMILES notation for 5-cyclohex-2-en-1-yl-10-[3-[4,6-di(cyclohexa-1,3-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-5-(3-phenylcyclohexa-1,3-dien-1-yl)-2-pyridinyl]-4,4a,8,9-tetrahydro-[1]benzofuro[3,2-c]carbazole?
The canonical SMILES for 5-cyclohex-2-en-1-yl-10-[3-[4,6-di(cyclohexa-1,3-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-5-(3-phenylcyclohexa-1,3-dien-1-yl)-2-pyridinyl]-4,4a,8,9-tetrahydro-[1]benzofuro[3,2-c]carbazole is C1=CCCC(C2=NC(C3=CC=CCC3)NC(c3cc(C4=CC(c5ccccc5)=CCC4)cnc3C3=Cc4oc5c6c(ccc5c4CC3)N(C3C=CCCC3)C3CC=CC=C63)N2)=C1.
What is the InChIKey of 5-cyclohex-2-en-1-yl-10-[3-[4,6-di(cyclohexa-1,3-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-5-(3-phenylcyclohexa-1,3-dien-1-yl)-2-pyridinyl]-4,4a,8,9-tetrahydro-[1]benzofuro[3,2-c]carbazole?
The InChIKey is ZQLKZRBLZSMYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H53N5O/c1-5-16-36(17-6-1)39-22-15-23-40(32-39)42-33-47(56-59-54(37-18-7-2-8-19-37)58-55(60-56)38-20-9-3-10-21-38)52(57-35-42)41-28-29-44-45-30-31-49-51(53(45)62-50(44)34-41)46-26-13-14-27-48(46)61(49)43-24-11-4-12-25-43/h1-3,5-7,9,11,13-14,16-18,20,22,24,26,30-35,43,48,54,56,59H,4,8,10,12,15,19,21,23,25,27-29H2,(H,58,60).
What are the key properties of 5-cyclohex-2-en-1-yl-10-[3-[4,6-di(cyclohexa-1,3-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-5-(3-phenylcyclohexa-1,3-dien-1-yl)-2-pyridinyl]-4,4a,8,9-tetrahydro-[1]benzofuro[3,2-c]carbazole?
5-cyclohex-2-en-1-yl-10-[3-[4,6-di(cyclohexa-1,3-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-5-(3-phenylcyclohexa-1,3-dien-1-yl)-2-pyridinyl]-4,4a,8,9-tetrahydro-[1]benzofuro[3,2-c]carbazole has a molecular weight of 812.07 g/mol, XLogP of 12.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohex-2-en-1-yl-10-[3-[4,6-di(cyclohexa-1,3-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-5-(3-phenylcyclohexa-1,3-dien-1-yl)-2-pyridinyl]-4,4a,8,9-tetrahydro-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 146428895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).