7-N,18-N-di(dibenzothiophen-3-yl)-3,22-dimethylidene-7-N,18-N-diphenyl-10,21-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,12,15,17-heptaene-7,18-diamine

C58H40N2O2S2 — CID 118027612

IUPAC7-N,18-N-di(dibenzothiophen-3-yl)-3,22-dimethylidene-7-N,18-N-diphenyl-10,21-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,12,15,17-heptaene-7,18-diamine
SMILESC=C1C2=CC=C(N(c3ccccc3)c3ccc4c(c3)sc3ccccc34)CC2Oc2ccc3c(c21)C(=C)OC1CC(N(c2ccccc2)c2ccc4c(c2)sc2ccccc24)=CC=C31
InChIInChI=1S/C58H40N2O2S2/c1-35-43-25-21-39(59(37-13-5-3-6-14-37)41-23-27-47-45-17-9-11-19-53(45)63-55(47)33-41)31-51(43)62-50-30-29-49-44-26-22-40(32-52(44)61-36(2)58(49)57(35)50)60(38-15-7-4-8-16-38)42-24-28-48-46-18-10-12-20-54(46)64-56(48)34-42/h3-30,33-34,51-52H,1-2,31-32H2
InChIKeyZJJQPWKLJMBXDF-UHFFFAOYSA-N
MW861.10 g/mol
LogP16.13
Rot. Bonds6

About 7-N,18-N-di(dibenzothiophen-3-yl)-3,22-dimethylidene-7-N,18-N-diphenyl-10,21-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,12,15,17-heptaene-7,18-diamine

7-N,18-N-di(dibenzothiophen-3-yl)-3,22-dimethylidene-7-N,18-N-diphenyl-10,21-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,12,15,17-heptaene-7,18-diamine (PubChem CID 118027612) has the molecular formula C58H40N2O2S2 and a molecular weight of 861.10 g/mol. Its IUPAC name is 7-N,18-N-di(dibenzothiophen-3-yl)-3,22-dimethylidene-7-N,18-N-diphenyl-10,21-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,12,15,17-heptaene-7,18-diamine.

Molecular Properties

Compound Name7-N,18-N-di(dibenzothiophen-3-yl)-3,22-dimethylidene-7-N,18-N-diphenyl-10,21-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,12,15,17-heptaene-7,18-diamine
PubChem CID118027612
Molecular FormulaC58H40N2O2S2
Molecular Weight861.10 g/mol
Exact Mass860.25
IUPAC Name7-N,18-N-di(dibenzothiophen-3-yl)-3,22-dimethylidene-7-N,18-N-diphenyl-10,21-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,12,15,17-heptaene-7,18-diamine
SMILESC=C1C2=CC=C(N(c3ccccc3)c3ccc4c(c3)sc3ccccc34)CC2Oc2ccc3c(c21)C(=C)OC1CC(N(c2ccccc2)c2ccc4c(c2)sc2ccccc24)=CC=C31
InChIInChI=1S/C58H40N2O2S2/c1-35-43-25-21-39(59(37-13-5-3-6-14-37)41-23-27-47-45-17-9-11-19-53(45)63-55(47)33-41)31-51(43)62-50-30-29-49-44-26-22-40(32-52(44)61-36(2)58(49)57(35)50)60(38-15-7-4-8-16-38)42-24-28-48-46-18-10-12-20-54(46)64-56(48)34-42/h3-30,33-34,51-52H,1-2,31-32H2
InChIKeyZJJQPWKLJMBXDF-UHFFFAOYSA-N
XLogP16.13
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.10
LogP ≤ 516.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-N,18-N-di(dibenzothiophen-3-yl)-3,22-dimethylidene-7-N,18-N-diphenyl-10,21-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,12,15,17-heptaene-7,18-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N,18-N-di(dibenzothiophen-3-yl)-3,22-dimethylidene-7-N,18-N-diphenyl-10,21-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,12,15,17-heptaene-7,18-diamine?
The IUPAC name of 7-N,18-N-di(dibenzothiophen-3-yl)-3,22-dimethylidene-7-N,18-N-diphenyl-10,21-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,12,15,17-heptaene-7,18-diamine (CID 118027612) is 7-N,18-N-di(dibenzothiophen-3-yl)-3,22-dimethylidene-7-N,18-N-diphenyl-10,21-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,12,15,17-heptaene-7,18-diamine.
What is the SMILES notation for 7-N,18-N-di(dibenzothiophen-3-yl)-3,22-dimethylidene-7-N,18-N-diphenyl-10,21-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,12,15,17-heptaene-7,18-diamine?
The canonical SMILES for 7-N,18-N-di(dibenzothiophen-3-yl)-3,22-dimethylidene-7-N,18-N-diphenyl-10,21-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,12,15,17-heptaene-7,18-diamine is C=C1C2=CC=C(N(c3ccccc3)c3ccc4c(c3)sc3ccccc34)CC2Oc2ccc3c(c21)C(=C)OC1CC(N(c2ccccc2)c2ccc4c(c2)sc2ccccc24)=CC=C31.
What is the InChIKey of 7-N,18-N-di(dibenzothiophen-3-yl)-3,22-dimethylidene-7-N,18-N-diphenyl-10,21-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,12,15,17-heptaene-7,18-diamine?
The InChIKey is ZJJQPWKLJMBXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N2O2S2/c1-35-43-25-21-39(59(37-13-5-3-6-14-37)41-23-27-47-45-17-9-11-19-53(45)63-55(47)33-41)31-51(43)62-50-30-29-49-44-26-22-40(32-52(44)61-36(2)58(49)57(35)50)60(38-15-7-4-8-16-38)42-24-28-48-46-18-10-12-20-54(46)64-56(48)34-42/h3-30,33-34,51-52H,1-2,31-32H2.
What are the key properties of 7-N,18-N-di(dibenzothiophen-3-yl)-3,22-dimethylidene-7-N,18-N-diphenyl-10,21-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,12,15,17-heptaene-7,18-diamine?
7-N,18-N-di(dibenzothiophen-3-yl)-3,22-dimethylidene-7-N,18-N-diphenyl-10,21-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,12,15,17-heptaene-7,18-diamine has a molecular weight of 861.10 g/mol, XLogP of 16.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N,18-N-di(dibenzothiophen-3-yl)-3,22-dimethylidene-7-N,18-N-diphenyl-10,21-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,12,15,17-heptaene-7,18-diamine is sourced from PubChem (CID 118027612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).