2-N,5-N-bis[(Z)-(9-dodecylcarbazol-3-yl)methylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide

C70H98N6O4S — CID 44517360

IUPAC2-N,5-N-bis[(Z)-(9-dodecylcarbazol-3-yl)methylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide
SMILESCCCCCCCCCCCCn1c2ccccc2c2cc(/C=N\NC(=O)c3sc(C(=O)N/N=C\c4ccc5c(c4)c4ccccc4n5CCCCCCCCCCCC)c(OCCCCCCC)c3OCCCCCCC)ccc21
InChIInChI=1S/C70H98N6O4S/c1-5-9-13-17-19-21-23-25-27-35-47-75-61-41-33-31-39-57(61)59-51-55(43-45-63(59)75)53-71-73-69(77)67-65(79-49-37-29-15-11-7-3)66(80-50-38-30-16-12-8-4)68(81-67)70(78)74-72-54-56-44-46-64-60(52-56)58-40-32-34-42-62(58)76(64)48-36-28-26-24-22-20-18-14-10-6-2/h31-34,39-46,51-54H,5-30,35-38,47-50H2,1-4H3,(H,73,77)(H,74,78)/b71-53-,72-54-
InChIKeyDXQOPKOWSAOICX-MYCAGGAFSA-N
MW1119.66 g/mol
LogP20.03
Rot. Bonds42

About 2-N,5-N-bis[(Z)-(9-dodecylcarbazol-3-yl)methylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide

2-N,5-N-bis[(Z)-(9-dodecylcarbazol-3-yl)methylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide (PubChem CID 44517360) has the molecular formula C70H98N6O4S and a molecular weight of 1119.66 g/mol. Its IUPAC name is 2-N,5-N-bis[(Z)-(9-dodecylcarbazol-3-yl)methylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N,5-N-bis[(Z)-(9-dodecylcarbazol-3-yl)methylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide
PubChem CID44517360
Molecular FormulaC70H98N6O4S
Molecular Weight1119.66 g/mol
Exact Mass1118.74
IUPAC Name2-N,5-N-bis[(Z)-(9-dodecylcarbazol-3-yl)methylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide
SMILESCCCCCCCCCCCCn1c2ccccc2c2cc(/C=N\NC(=O)c3sc(C(=O)N/N=C\c4ccc5c(c4)c4ccccc4n5CCCCCCCCCCCC)c(OCCCCCCC)c3OCCCCCCC)ccc21
InChIInChI=1S/C70H98N6O4S/c1-5-9-13-17-19-21-23-25-27-35-47-75-61-41-33-31-39-57(61)59-51-55(43-45-63(59)75)53-71-73-69(77)67-65(79-49-37-29-15-11-7-3)66(80-50-38-30-16-12-8-4)68(81-67)70(78)74-72-54-56-44-46-64-60(52-56)58-40-32-34-42-62(58)76(64)48-36-28-26-24-22-20-18-14-10-6-2/h31-34,39-46,51-54H,5-30,35-38,47-50H2,1-4H3,(H,73,77)(H,74,78)/b71-53-,72-54-
InChIKeyDXQOPKOWSAOICX-MYCAGGAFSA-N
XLogP20.03
TPSA111.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds42
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001119.66
LogP ≤ 520.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N,5-N-bis[(Z)-benzylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide
CID 44517027
2-N,5-N-bis[(E)-benzylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide
CID 45484478
3-chloro-N-[(9-ethylcarbazol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 5172724
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-hexyl-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 135641524
N-[(9-ethylcarbazol-3-yl)methylideneamino]-3,5-dihydroxybenzamide
CID 1011382
N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-4-iodobenzamide
CID 71554995
N-[(9-ethylcarbazol-3-yl)methylideneamino]-4-iodobenzamide
CID 78110173
4-chloro-N-[(9-ethylcarbazol-3-yl)methylideneamino]benzamide
CID 4508320
2-N,5-N-bis[(E)-1H-indol-3-ylmethylideneamino]-3,4-dipropoxythiophene-2,5-dicarboxamide
CID 135867861
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
N-[(9-decylcarbazol-3-yl)methylideneamino]-N-phenyl-4-(2-phenylethenyl)aniline
CID 72620759

Frequently Asked Questions

What is the IUPAC name of 2-N,5-N-bis[(Z)-(9-dodecylcarbazol-3-yl)methylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide?
The IUPAC name of 2-N,5-N-bis[(Z)-(9-dodecylcarbazol-3-yl)methylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide (CID 44517360) is 2-N,5-N-bis[(Z)-(9-dodecylcarbazol-3-yl)methylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide.
What is the SMILES notation for 2-N,5-N-bis[(Z)-(9-dodecylcarbazol-3-yl)methylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide?
The canonical SMILES for 2-N,5-N-bis[(Z)-(9-dodecylcarbazol-3-yl)methylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide is CCCCCCCCCCCCn1c2ccccc2c2cc(/C=N\NC(=O)c3sc(C(=O)N/N=C\c4ccc5c(c4)c4ccccc4n5CCCCCCCCCCCC)c(OCCCCCCC)c3OCCCCCCC)ccc21.
What is the InChIKey of 2-N,5-N-bis[(Z)-(9-dodecylcarbazol-3-yl)methylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide?
The InChIKey is DXQOPKOWSAOICX-MYCAGGAFSA-N. The full InChI is InChI=1S/C70H98N6O4S/c1-5-9-13-17-19-21-23-25-27-35-47-75-61-41-33-31-39-57(61)59-51-55(43-45-63(59)75)53-71-73-69(77)67-65(79-49-37-29-15-11-7-3)66(80-50-38-30-16-12-8-4)68(81-67)70(78)74-72-54-56-44-46-64-60(52-56)58-40-32-34-42-62(58)76(64)48-36-28-26-24-22-20-18-14-10-6-2/h31-34,39-46,51-54H,5-30,35-38,47-50H2,1-4H3,(H,73,77)(H,74,78)/b71-53-,72-54-.
What are the key properties of 2-N,5-N-bis[(Z)-(9-dodecylcarbazol-3-yl)methylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide?
2-N,5-N-bis[(Z)-(9-dodecylcarbazol-3-yl)methylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide has a molecular weight of 1119.66 g/mol, XLogP of 20.03, 42 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,5-N-bis[(Z)-(9-dodecylcarbazol-3-yl)methylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide is sourced from PubChem (CID 44517360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).