2-N-[(E)-2-[4-[[(4S)-4-(4,5-dihydro-1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]-[(2Z,4E)-4-(4,5-dihydro-1-benzothiophen-2-yl)hexa-2,4-dienyl]amino]phenyl]prop-1-enyl]-2-N-phenylcyclohexa-3,5-diene-1,2-diamine

C49H49N3S2 — CID 166960217

IUPAC2-N-[(E)-2-[4-[[(4S)-4-(4,5-dihydro-1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]-[(2Z,4E)-4-(4,5-dihydro-1-benzothiophen-2-yl)hexa-2,4-dienyl]amino]phenyl]prop-1-enyl]-2-N-phenylcyclohexa-3,5-diene-1,2-diamine
SMILESC/C=C(\C=C/CN(C1=CC[C@H](c2cc3c(s2)C=CCC3)C=C1)c1ccc(/C(C)=C/N(c2ccccc2)C2C=CC=CC2N)cc1)c1cc2c(s1)C=CCC2
InChIInChI=1S/C49H49N3S2/c1-3-36(48-32-39-14-7-11-21-46(39)53-48)16-13-31-51(43-29-25-38(26-30-43)49-33-40-15-8-12-22-47(40)54-49)42-27-23-37(24-28-42)35(2)34-52(41-17-5-4-6-18-41)45-20-10-9-19-44(45)50/h3-6,9-13,16-25,27-30,32-34,38,44-45H,7-8,14-15,26,31,50H2,1-2H3/b16-13-,35-34+,36-3+/t38-,44?,45?/m1/s1
InChIKeyHNMCPDCWPKMUJH-BCLCLCOVSA-N
MW744.09 g/mol
LogP12.51
Rot. Bonds11

About 2-N-[(E)-2-[4-[[(4S)-4-(4,5-dihydro-1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]-[(2Z,4E)-4-(4,5-dihydro-1-benzothiophen-2-yl)hexa-2,4-dienyl]amino]phenyl]prop-1-enyl]-2-N-phenylcyclohexa-3,5-diene-1,2-diamine

2-N-[(E)-2-[4-[[(4S)-4-(4,5-dihydro-1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]-[(2Z,4E)-4-(4,5-dihydro-1-benzothiophen-2-yl)hexa-2,4-dienyl]amino]phenyl]prop-1-enyl]-2-N-phenylcyclohexa-3,5-diene-1,2-diamine (PubChem CID 166960217) has the molecular formula C49H49N3S2 and a molecular weight of 744.09 g/mol. Its IUPAC name is 2-N-[(E)-2-[4-[[(4S)-4-(4,5-dihydro-1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]-[(2Z,4E)-4-(4,5-dihydro-1-benzothiophen-2-yl)hexa-2,4-dienyl]amino]phenyl]prop-1-enyl]-2-N-phenylcyclohexa-3,5-diene-1,2-diamine.

Molecular Properties

Compound Name2-N-[(E)-2-[4-[[(4S)-4-(4,5-dihydro-1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]-[(2Z,4E)-4-(4,5-dihydro-1-benzothiophen-2-yl)hexa-2,4-dienyl]amino]phenyl]prop-1-enyl]-2-N-phenylcyclohexa-3,5-diene-1,2-diamine
PubChem CID166960217
Molecular FormulaC49H49N3S2
Molecular Weight744.09 g/mol
Exact Mass743.34
IUPAC Name2-N-[(E)-2-[4-[[(4S)-4-(4,5-dihydro-1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]-[(2Z,4E)-4-(4,5-dihydro-1-benzothiophen-2-yl)hexa-2,4-dienyl]amino]phenyl]prop-1-enyl]-2-N-phenylcyclohexa-3,5-diene-1,2-diamine
SMILESC/C=C(\C=C/CN(C1=CC[C@H](c2cc3c(s2)C=CCC3)C=C1)c1ccc(/C(C)=C/N(c2ccccc2)C2C=CC=CC2N)cc1)c1cc2c(s1)C=CCC2
InChIInChI=1S/C49H49N3S2/c1-3-36(48-32-39-14-7-11-21-46(39)53-48)16-13-31-51(43-29-25-38(26-30-43)49-33-40-15-8-12-22-47(40)54-49)42-27-23-37(24-28-42)35(2)34-52(41-17-5-4-6-18-41)45-20-10-9-19-44(45)50/h3-6,9-13,16-25,27-30,32-34,38,44-45H,7-8,14-15,26,31,50H2,1-2H3/b16-13-,35-34+,36-3+/t38-,44?,45?/m1/s1
InChIKeyHNMCPDCWPKMUJH-BCLCLCOVSA-N
XLogP12.51
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.09
LogP ≤ 512.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(E)-2-[4-[[(4S)-4-(4,5-dihydro-1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]-[(2Z,4E)-4-(4,5-dihydro-1-benzothiophen-2-yl)hexa-2,4-dienyl]amino]phenyl]prop-1-enyl]-2-N-phenylcyclohexa-3,5-diene-1,2-diamine?
The IUPAC name of 2-N-[(E)-2-[4-[[(4S)-4-(4,5-dihydro-1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]-[(2Z,4E)-4-(4,5-dihydro-1-benzothiophen-2-yl)hexa-2,4-dienyl]amino]phenyl]prop-1-enyl]-2-N-phenylcyclohexa-3,5-diene-1,2-diamine (CID 166960217) is 2-N-[(E)-2-[4-[[(4S)-4-(4,5-dihydro-1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]-[(2Z,4E)-4-(4,5-dihydro-1-benzothiophen-2-yl)hexa-2,4-dienyl]amino]phenyl]prop-1-enyl]-2-N-phenylcyclohexa-3,5-diene-1,2-diamine.
What is the SMILES notation for 2-N-[(E)-2-[4-[[(4S)-4-(4,5-dihydro-1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]-[(2Z,4E)-4-(4,5-dihydro-1-benzothiophen-2-yl)hexa-2,4-dienyl]amino]phenyl]prop-1-enyl]-2-N-phenylcyclohexa-3,5-diene-1,2-diamine?
The canonical SMILES for 2-N-[(E)-2-[4-[[(4S)-4-(4,5-dihydro-1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]-[(2Z,4E)-4-(4,5-dihydro-1-benzothiophen-2-yl)hexa-2,4-dienyl]amino]phenyl]prop-1-enyl]-2-N-phenylcyclohexa-3,5-diene-1,2-diamine is C/C=C(\C=C/CN(C1=CC[C@H](c2cc3c(s2)C=CCC3)C=C1)c1ccc(/C(C)=C/N(c2ccccc2)C2C=CC=CC2N)cc1)c1cc2c(s1)C=CCC2.
What is the InChIKey of 2-N-[(E)-2-[4-[[(4S)-4-(4,5-dihydro-1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]-[(2Z,4E)-4-(4,5-dihydro-1-benzothiophen-2-yl)hexa-2,4-dienyl]amino]phenyl]prop-1-enyl]-2-N-phenylcyclohexa-3,5-diene-1,2-diamine?
The InChIKey is HNMCPDCWPKMUJH-BCLCLCOVSA-N. The full InChI is InChI=1S/C49H49N3S2/c1-3-36(48-32-39-14-7-11-21-46(39)53-48)16-13-31-51(43-29-25-38(26-30-43)49-33-40-15-8-12-22-47(40)54-49)42-27-23-37(24-28-42)35(2)34-52(41-17-5-4-6-18-41)45-20-10-9-19-44(45)50/h3-6,9-13,16-25,27-30,32-34,38,44-45H,7-8,14-15,26,31,50H2,1-2H3/b16-13-,35-34+,36-3+/t38-,44?,45?/m1/s1.
What are the key properties of 2-N-[(E)-2-[4-[[(4S)-4-(4,5-dihydro-1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]-[(2Z,4E)-4-(4,5-dihydro-1-benzothiophen-2-yl)hexa-2,4-dienyl]amino]phenyl]prop-1-enyl]-2-N-phenylcyclohexa-3,5-diene-1,2-diamine?
2-N-[(E)-2-[4-[[(4S)-4-(4,5-dihydro-1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]-[(2Z,4E)-4-(4,5-dihydro-1-benzothiophen-2-yl)hexa-2,4-dienyl]amino]phenyl]prop-1-enyl]-2-N-phenylcyclohexa-3,5-diene-1,2-diamine has a molecular weight of 744.09 g/mol, XLogP of 12.51, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(E)-2-[4-[[(4S)-4-(4,5-dihydro-1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]-[(2Z,4E)-4-(4,5-dihydro-1-benzothiophen-2-yl)hexa-2,4-dienyl]amino]phenyl]prop-1-enyl]-2-N-phenylcyclohexa-3,5-diene-1,2-diamine is sourced from PubChem (CID 166960217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).