4,4a-dihydrodibenzothiophene;N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-[4-[4-[[4-[(2Z,4Z)-hepta-2,4,6-trienyl]cyclohexa-1,3-dien-1-yl]-methylamino]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-4,4a-dihydrodibenzothiophen-2-amine;(3Z,5Z)-hepta-1,3,5-triene

C69H72N2S2 — CID 145452402

IUPAC4,4a-dihydrodibenzothiophene;N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-[4-[4-[[4-[(2Z,4Z)-hepta-2,4,6-trienyl]cyclohexa-1,3-dien-1-yl]-methylamino]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-4,4a-dihydrodibenzothiophen-2-amine;(3Z,5Z)-hepta-1,3,5-triene
SMILESC1=CCC2Sc3ccccc3C2=C1.C=C/C=C\C=C/C.C=C/C=C\C=C/CC1=CC=C(N(C)C2=CCC(C3=CCC(N(C4=CCC5Sc6ccccc6C5=C4)C4=CC=C(C5=CC=CCC5)CC4)C=C3)C=C2)CC1
InChIInChI=1S/C50H52N2S.C12H10S.C7H10/c1-3-4-5-6-8-13-37-18-26-42(27-19-37)51(2)43-28-20-40(21-29-43)41-24-32-45(33-25-41)52(44-30-22-39(23-31-44)38-14-9-7-10-15-38)46-34-35-50-48(36-46)47-16-11-12-17-49(47)53-50;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-3-5-7-6-4-2/h3-9,11-12,14,16-18,20,22,24-26,28-30,32,34,36,40,45,50H,1,10,13,15,19,21,23,27,31,33,35H2,2H3;1-7,12H,8H2;3-7H,1H2,2H3/b5-4-,8-6-;;6-4-,7-5-
InChIKeyHSUSVNIJSNQTOA-AZXYICHVSA-N
MW993.48 g/mol
LogP18.76
Rot. Bonds13

About 4,4a-dihydrodibenzothiophene;N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-[4-[4-[[4-[(2Z,4Z)-hepta-2,4,6-trienyl]cyclohexa-1,3-dien-1-yl]-methylamino]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-4,4a-dihydrodibenzothiophen-2-amine;(3Z,5Z)-hepta-1,3,5-triene

4,4a-dihydrodibenzothiophene;N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-[4-[4-[[4-[(2Z,4Z)-hepta-2,4,6-trienyl]cyclohexa-1,3-dien-1-yl]-methylamino]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-4,4a-dihydrodibenzothiophen-2-amine;(3Z,5Z)-hepta-1,3,5-triene (PubChem CID 145452402) has the molecular formula C69H72N2S2 and a molecular weight of 993.48 g/mol. Its IUPAC name is 4,4a-dihydrodibenzothiophene;N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-[4-[4-[[4-[(2Z,4Z)-hepta-2,4,6-trienyl]cyclohexa-1,3-dien-1-yl]-methylamino]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-4,4a-dihydrodibenzothiophen-2-amine;(3Z,5Z)-hepta-1,3,5-triene.

Molecular Properties

Compound Name4,4a-dihydrodibenzothiophene;N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-[4-[4-[[4-[(2Z,4Z)-hepta-2,4,6-trienyl]cyclohexa-1,3-dien-1-yl]-methylamino]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-4,4a-dihydrodibenzothiophen-2-amine;(3Z,5Z)-hepta-1,3,5-triene
PubChem CID145452402
Molecular FormulaC69H72N2S2
Molecular Weight993.48 g/mol
Exact Mass992.51
IUPAC Name4,4a-dihydrodibenzothiophene;N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-[4-[4-[[4-[(2Z,4Z)-hepta-2,4,6-trienyl]cyclohexa-1,3-dien-1-yl]-methylamino]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-4,4a-dihydrodibenzothiophen-2-amine;(3Z,5Z)-hepta-1,3,5-triene
SMILESC1=CCC2Sc3ccccc3C2=C1.C=C/C=C\C=C/C.C=C/C=C\C=C/CC1=CC=C(N(C)C2=CCC(C3=CCC(N(C4=CCC5Sc6ccccc6C5=C4)C4=CC=C(C5=CC=CCC5)CC4)C=C3)C=C2)CC1
InChIInChI=1S/C50H52N2S.C12H10S.C7H10/c1-3-4-5-6-8-13-37-18-26-42(27-19-37)51(2)43-28-20-40(21-29-43)41-24-32-45(33-25-41)52(44-30-22-39(23-31-44)38-14-9-7-10-15-38)46-34-35-50-48(36-46)47-16-11-12-17-49(47)53-50;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-3-5-7-6-4-2/h3-9,11-12,14,16-18,20,22,24-26,28-30,32,34,36,40,45,50H,1,10,13,15,19,21,23,27,31,33,35H2,2H3;1-7,12H,8H2;3-7H,1H2,2H3/b5-4-,8-6-;;6-4-,7-5-
InChIKeyHSUSVNIJSNQTOA-AZXYICHVSA-N
XLogP18.76
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.48
LogP ≤ 518.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,4a-dihydrodibenzothiophene;N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-[4-[4-[[4-[(2Z,4Z)-hepta-2,4,6-trienyl]cyclohexa-1,3-dien-1-yl]-methylamino]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-4,4a-dihydrodibenzothiophen-2-amine;(3Z,5Z)-hepta-1,3,5-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4a-dihydrodibenzothiophene;N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-[4-[4-[[4-[(2Z,4Z)-hepta-2,4,6-trienyl]cyclohexa-1,3-dien-1-yl]-methylamino]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-4,4a-dihydrodibenzothiophen-2-amine;(3Z,5Z)-hepta-1,3,5-triene?
The IUPAC name of 4,4a-dihydrodibenzothiophene;N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-[4-[4-[[4-[(2Z,4Z)-hepta-2,4,6-trienyl]cyclohexa-1,3-dien-1-yl]-methylamino]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-4,4a-dihydrodibenzothiophen-2-amine;(3Z,5Z)-hepta-1,3,5-triene (CID 145452402) is 4,4a-dihydrodibenzothiophene;N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-[4-[4-[[4-[(2Z,4Z)-hepta-2,4,6-trienyl]cyclohexa-1,3-dien-1-yl]-methylamino]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-4,4a-dihydrodibenzothiophen-2-amine;(3Z,5Z)-hepta-1,3,5-triene.
What is the SMILES notation for 4,4a-dihydrodibenzothiophene;N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-[4-[4-[[4-[(2Z,4Z)-hepta-2,4,6-trienyl]cyclohexa-1,3-dien-1-yl]-methylamino]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-4,4a-dihydrodibenzothiophen-2-amine;(3Z,5Z)-hepta-1,3,5-triene?
The canonical SMILES for 4,4a-dihydrodibenzothiophene;N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-[4-[4-[[4-[(2Z,4Z)-hepta-2,4,6-trienyl]cyclohexa-1,3-dien-1-yl]-methylamino]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-4,4a-dihydrodibenzothiophen-2-amine;(3Z,5Z)-hepta-1,3,5-triene is C1=CCC2Sc3ccccc3C2=C1.C=C/C=C\C=C/C.C=C/C=C\C=C/CC1=CC=C(N(C)C2=CCC(C3=CCC(N(C4=CCC5Sc6ccccc6C5=C4)C4=CC=C(C5=CC=CCC5)CC4)C=C3)C=C2)CC1.
What is the InChIKey of 4,4a-dihydrodibenzothiophene;N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-[4-[4-[[4-[(2Z,4Z)-hepta-2,4,6-trienyl]cyclohexa-1,3-dien-1-yl]-methylamino]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-4,4a-dihydrodibenzothiophen-2-amine;(3Z,5Z)-hepta-1,3,5-triene?
The InChIKey is HSUSVNIJSNQTOA-AZXYICHVSA-N. The full InChI is InChI=1S/C50H52N2S.C12H10S.C7H10/c1-3-4-5-6-8-13-37-18-26-42(27-19-37)51(2)43-28-20-40(21-29-43)41-24-32-45(33-25-41)52(44-30-22-39(23-31-44)38-14-9-7-10-15-38)46-34-35-50-48(36-46)47-16-11-12-17-49(47)53-50;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-3-5-7-6-4-2/h3-9,11-12,14,16-18,20,22,24-26,28-30,32,34,36,40,45,50H,1,10,13,15,19,21,23,27,31,33,35H2,2H3;1-7,12H,8H2;3-7H,1H2,2H3/b5-4-,8-6-;;6-4-,7-5-.
What are the key properties of 4,4a-dihydrodibenzothiophene;N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-[4-[4-[[4-[(2Z,4Z)-hepta-2,4,6-trienyl]cyclohexa-1,3-dien-1-yl]-methylamino]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-4,4a-dihydrodibenzothiophen-2-amine;(3Z,5Z)-hepta-1,3,5-triene?
4,4a-dihydrodibenzothiophene;N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-[4-[4-[[4-[(2Z,4Z)-hepta-2,4,6-trienyl]cyclohexa-1,3-dien-1-yl]-methylamino]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-4,4a-dihydrodibenzothiophen-2-amine;(3Z,5Z)-hepta-1,3,5-triene has a molecular weight of 993.48 g/mol, XLogP of 18.76, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a-dihydrodibenzothiophene;N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-[4-[4-[[4-[(2Z,4Z)-hepta-2,4,6-trienyl]cyclohexa-1,3-dien-1-yl]-methylamino]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-4,4a-dihydrodibenzothiophen-2-amine;(3Z,5Z)-hepta-1,3,5-triene is sourced from PubChem (CID 145452402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).