4-N,9-N-bis[(2E,4Z)-hexa-2,4-dien-3-yl]-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine

C44H38N6S — CID 134185766

IUPAC4-N,9-N-bis[(2E,4Z)-hexa-2,4-dien-3-yl]-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine
SMILESC/C=C\C(=C/C)N(c1ccccc1)c1c2nsnc2c(N(C(/C=C\C)=C/C)c2ccccc2)c2nc(-c3ccccc3)c(-c3ccccc3)nc12
InChIInChI=1S/C44H38N6S/c1-5-21-33(7-3)49(35-27-17-11-18-28-35)43-39-40(46-38(32-25-15-10-16-26-32)37(45-39)31-23-13-9-14-24-31)44(42-41(43)47-51-48-42)50(34(8-4)22-6-2)36-29-19-12-20-30-36/h5-30H,1-4H3/b21-5-,22-6-,33-7+,34-8+
InChIKeyURKWCKFWWHNFBC-JILOHYFQSA-N
MW682.90 g/mol
LogP12.20
Rot. Bonds10

About 4-N,9-N-bis[(2E,4Z)-hexa-2,4-dien-3-yl]-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine

4-N,9-N-bis[(2E,4Z)-hexa-2,4-dien-3-yl]-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine (PubChem CID 134185766) has the molecular formula C44H38N6S and a molecular weight of 682.90 g/mol. Its IUPAC name is 4-N,9-N-bis[(2E,4Z)-hexa-2,4-dien-3-yl]-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine.

Molecular Properties

Compound Name4-N,9-N-bis[(2E,4Z)-hexa-2,4-dien-3-yl]-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine
PubChem CID134185766
Molecular FormulaC44H38N6S
Molecular Weight682.90 g/mol
Exact Mass682.29
IUPAC Name4-N,9-N-bis[(2E,4Z)-hexa-2,4-dien-3-yl]-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine
SMILESC/C=C\C(=C/C)N(c1ccccc1)c1c2nsnc2c(N(C(/C=C\C)=C/C)c2ccccc2)c2nc(-c3ccccc3)c(-c3ccccc3)nc12
InChIInChI=1S/C44H38N6S/c1-5-21-33(7-3)49(35-27-17-11-18-28-35)43-39-40(46-38(32-25-15-10-16-26-32)37(45-39)31-23-13-9-14-24-31)44(42-41(43)47-51-48-42)50(34(8-4)22-6-2)36-29-19-12-20-30-36/h5-30H,1-4H3/b21-5-,22-6-,33-7+,34-8+
InChIKeyURKWCKFWWHNFBC-JILOHYFQSA-N
XLogP12.20
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.90
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N,9-N-bis[(2E,4Z)-hexa-2,4-dien-3-yl]-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine?
The IUPAC name of 4-N,9-N-bis[(2E,4Z)-hexa-2,4-dien-3-yl]-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine (CID 134185766) is 4-N,9-N-bis[(2E,4Z)-hexa-2,4-dien-3-yl]-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine.
What is the SMILES notation for 4-N,9-N-bis[(2E,4Z)-hexa-2,4-dien-3-yl]-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine?
The canonical SMILES for 4-N,9-N-bis[(2E,4Z)-hexa-2,4-dien-3-yl]-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine is C/C=C\C(=C/C)N(c1ccccc1)c1c2nsnc2c(N(C(/C=C\C)=C/C)c2ccccc2)c2nc(-c3ccccc3)c(-c3ccccc3)nc12.
What is the InChIKey of 4-N,9-N-bis[(2E,4Z)-hexa-2,4-dien-3-yl]-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine?
The InChIKey is URKWCKFWWHNFBC-JILOHYFQSA-N. The full InChI is InChI=1S/C44H38N6S/c1-5-21-33(7-3)49(35-27-17-11-18-28-35)43-39-40(46-38(32-25-15-10-16-26-32)37(45-39)31-23-13-9-14-24-31)44(42-41(43)47-51-48-42)50(34(8-4)22-6-2)36-29-19-12-20-30-36/h5-30H,1-4H3/b21-5-,22-6-,33-7+,34-8+.
What are the key properties of 4-N,9-N-bis[(2E,4Z)-hexa-2,4-dien-3-yl]-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine?
4-N,9-N-bis[(2E,4Z)-hexa-2,4-dien-3-yl]-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine has a molecular weight of 682.90 g/mol, XLogP of 12.20, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,9-N-bis[(2E,4Z)-hexa-2,4-dien-3-yl]-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine is sourced from PubChem (CID 134185766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).