N-[4-[4-(1,2,5a,6,6a,11a-hexahydro-[1]benzofuro[3,2-b]carbazol-11-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,8,9-tetrahydrodibenzothiophen-4-amine

C54H52N2OS — CID 123832444

IUPACN-[4-[4-(1,2,5a,6,6a,11a-hexahydro-[1]benzofuro[3,2-b]carbazol-11-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,8,9-tetrahydrodibenzothiophen-4-amine
SMILESC1=CCC(C2=CCC(N(C3=CC=C(C4=CC=C(N5c6ccccc6C6CC7OC8=C(CCC=C8)C7=CC65)CC4)CC3)C3=CCCc4c3sc3c4CCC=C3)C=C2)C=C1
InChIInChI=1S/C54H52N2OS/c1-2-11-35(12-3-1)36-21-27-39(28-22-36)55(49-18-10-16-45-44-15-6-9-20-53(44)58-54(45)49)40-29-23-37(24-30-40)38-25-31-41(32-26-38)56-48-17-7-4-13-42(48)46-34-52-47(33-50(46)56)43-14-5-8-19-51(43)57-52/h1-4,7-9,11,13,17-23,25,27,29,31,33,35,39,46,50,52H,5-6,10,12,14-16,24,26,28,30,32,34H2
InChIKeyGMPDUDSZADMPGE-UHFFFAOYSA-N
MW777.09 g/mol
LogP13.20
Rot. Bonds6

About N-[4-[4-(1,2,5a,6,6a,11a-hexahydro-[1]benzofuro[3,2-b]carbazol-11-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,8,9-tetrahydrodibenzothiophen-4-amine

N-[4-[4-(1,2,5a,6,6a,11a-hexahydro-[1]benzofuro[3,2-b]carbazol-11-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,8,9-tetrahydrodibenzothiophen-4-amine (PubChem CID 123832444) has the molecular formula C54H52N2OS and a molecular weight of 777.09 g/mol. Its IUPAC name is N-[4-[4-(1,2,5a,6,6a,11a-hexahydro-[1]benzofuro[3,2-b]carbazol-11-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,8,9-tetrahydrodibenzothiophen-4-amine.

Molecular Properties

Compound NameN-[4-[4-(1,2,5a,6,6a,11a-hexahydro-[1]benzofuro[3,2-b]carbazol-11-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,8,9-tetrahydrodibenzothiophen-4-amine
PubChem CID123832444
Molecular FormulaC54H52N2OS
Molecular Weight777.09 g/mol
Exact Mass776.38
IUPAC NameN-[4-[4-(1,2,5a,6,6a,11a-hexahydro-[1]benzofuro[3,2-b]carbazol-11-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,8,9-tetrahydrodibenzothiophen-4-amine
SMILESC1=CCC(C2=CCC(N(C3=CC=C(C4=CC=C(N5c6ccccc6C6CC7OC8=C(CCC=C8)C7=CC65)CC4)CC3)C3=CCCc4c3sc3c4CCC=C3)C=C2)C=C1
InChIInChI=1S/C54H52N2OS/c1-2-11-35(12-3-1)36-21-27-39(28-22-36)55(49-18-10-16-45-44-15-6-9-20-53(44)58-54(45)49)40-29-23-37(24-30-40)38-25-31-41(32-26-38)56-48-17-7-4-13-42(48)46-34-52-47(33-50(46)56)43-14-5-8-19-51(43)57-52/h1-4,7-9,11,13,17-23,25,27,29,31,33,35,39,46,50,52H,5-6,10,12,14-16,24,26,28,30,32,34H2
InChIKeyGMPDUDSZADMPGE-UHFFFAOYSA-N
XLogP13.20
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.09
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[4-[4-(1,2,5a,6,6a,11a-hexahydro-[1]benzofuro[3,2-b]carbazol-11-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,8,9-tetrahydrodibenzothiophen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,2,5a,6,6a,11a-hexahydro-[1]benzofuro[3,2-b]carbazol-11-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,8,9-tetrahydrodibenzothiophen-4-amine?
The IUPAC name of N-[4-[4-(1,2,5a,6,6a,11a-hexahydro-[1]benzofuro[3,2-b]carbazol-11-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,8,9-tetrahydrodibenzothiophen-4-amine (CID 123832444) is N-[4-[4-(1,2,5a,6,6a,11a-hexahydro-[1]benzofuro[3,2-b]carbazol-11-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,8,9-tetrahydrodibenzothiophen-4-amine.
What is the SMILES notation for N-[4-[4-(1,2,5a,6,6a,11a-hexahydro-[1]benzofuro[3,2-b]carbazol-11-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,8,9-tetrahydrodibenzothiophen-4-amine?
The canonical SMILES for N-[4-[4-(1,2,5a,6,6a,11a-hexahydro-[1]benzofuro[3,2-b]carbazol-11-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,8,9-tetrahydrodibenzothiophen-4-amine is C1=CCC(C2=CCC(N(C3=CC=C(C4=CC=C(N5c6ccccc6C6CC7OC8=C(CCC=C8)C7=CC65)CC4)CC3)C3=CCCc4c3sc3c4CCC=C3)C=C2)C=C1.
What is the InChIKey of N-[4-[4-(1,2,5a,6,6a,11a-hexahydro-[1]benzofuro[3,2-b]carbazol-11-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,8,9-tetrahydrodibenzothiophen-4-amine?
The InChIKey is GMPDUDSZADMPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H52N2OS/c1-2-11-35(12-3-1)36-21-27-39(28-22-36)55(49-18-10-16-45-44-15-6-9-20-53(44)58-54(45)49)40-29-23-37(24-30-40)38-25-31-41(32-26-38)56-48-17-7-4-13-42(48)46-34-52-47(33-50(46)56)43-14-5-8-19-51(43)57-52/h1-4,7-9,11,13,17-23,25,27,29,31,33,35,39,46,50,52H,5-6,10,12,14-16,24,26,28,30,32,34H2.
What are the key properties of N-[4-[4-(1,2,5a,6,6a,11a-hexahydro-[1]benzofuro[3,2-b]carbazol-11-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,8,9-tetrahydrodibenzothiophen-4-amine?
N-[4-[4-(1,2,5a,6,6a,11a-hexahydro-[1]benzofuro[3,2-b]carbazol-11-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,8,9-tetrahydrodibenzothiophen-4-amine has a molecular weight of 777.09 g/mol, XLogP of 13.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,2,5a,6,6a,11a-hexahydro-[1]benzofuro[3,2-b]carbazol-11-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,8,9-tetrahydrodibenzothiophen-4-amine is sourced from PubChem (CID 123832444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).