1-(N-[(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[4-[4-[[4-[4-[3-(N-[(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-sulfanylpropyl]sulfanylphenyl]sulfanylphenyl]disulfanyl]phenyl]sulfanylphenyl]sulfanylpropane-2-thiol

C72H64N6S8 — CID 72573029

About 1-(N-[(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[4-[4-[[4-[4-[3-(N-[(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-sulfanylpropyl]sulfanylphenyl]sulfanylphenyl]disulfanyl]phenyl]sulfanylphenyl]sulfanylpropane-2-thiol

1-(N-[(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[4-[4-[[4-[4-[3-(N-[(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-sulfanylpropyl]sulfanylphenyl]sulfanylphenyl]disulfanyl]phenyl]sulfanylphenyl]sulfanylpropane-2-thiol (PubChem CID 72573029) has the molecular formula C72H64N6S8 and a molecular weight of 1269.88 g/mol. Its IUPAC name is 1-(N-[(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[4-[4-[[4-[4-[3-(N-[(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-sulfanylpropyl]sulfanylphenyl]sulfanylphenyl]disulfanyl]phenyl]sulfanylphenyl]sulfanylpropane-2-thiol.

Molecular Properties

• Compound Name: 1-(N-[(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[4-[4-[[4-[4-[3-(N-[(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-sulfanylpropyl]sulfanylphenyl]sulfanylphenyl]disulfanyl]phenyl]sulfanylphenyl]sulfanylpropane-2-thiol
• PubChem CID: 72573029
• Molecular Formula: C72H64N6S8
• Molecular Weight: 1269.88 g/mol
• Exact Mass: 1268.30
• IUPAC Name: 1-(N-[(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[4-[4-[[4-[4-[3-(N-[(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-sulfanylpropyl]sulfanylphenyl]sulfanylphenyl]disulfanyl]phenyl]sulfanylphenyl]sulfanylpropane-2-thiol
• SMILES: CCn1c2ccccc2c2cc(C=NN(CC(S)CSc3ccc(Sc4ccc(SSc5ccc(Sc6ccc(SCC(S)CN(N=Cc7ccc8c(c7)c7ccccc7n8CC)c7ccccc7)cc6)cc5)cc4)cc3)c3ccccc3)ccc21
• InChI: InChI=1S/C72H64N6S8/c1-3-75-69-21-13-11-19-65(69)67-43-51(23-41-71(67)75)45-73-77(53-15-7-5-8-16-53)47-55(79)49-81-57-25-29-59(30-26-57)83-61-33-37-63(38-34-61)85-86-64-39-35-62(36-40-64)84-60-31-27-58(28-32-60)82-50-56(80)48-78(54-17-9-6-10-18-54)74-46-52-24-42-72-68(44-52)66-20-12-14-22-70(66)76(72)4-2/h5-46,55-56,79-80H,3-4,47-50H2,1-2H3
• InChIKey: ZDGUJYUOOHSGKJ-UHFFFAOYSA-N
• XLogP: 20.91
• TPSA: 41.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1269.88
LogP ≤ 5	20.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(N-[(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[4-[4-[[4-[4-[3-(N-[(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-sulfanylpropyl]sulfanylphenyl]sulfanylphenyl]disulfanyl]phenyl]sulfanylphenyl]sulfanylpropane-2-thiol?

The IUPAC name of 1-(N-[(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[4-[4-[[4-[4-[3-(N-[(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-sulfanylpropyl]sulfanylphenyl]sulfanylphenyl]disulfanyl]phenyl]sulfanylphenyl]sulfanylpropane-2-thiol (CID 72573029) is 1-(N-[(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[4-[4-[[4-[4-[3-(N-[(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-sulfanylpropyl]sulfanylphenyl]sulfanylphenyl]disulfanyl]phenyl]sulfanylphenyl]sulfanylpropane-2-thiol.

What is the SMILES notation for 1-(N-[(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[4-[4-[[4-[4-[3-(N-[(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-sulfanylpropyl]sulfanylphenyl]sulfanylphenyl]disulfanyl]phenyl]sulfanylphenyl]sulfanylpropane-2-thiol?

The canonical SMILES for 1-(N-[(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[4-[4-[[4-[4-[3-(N-[(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-sulfanylpropyl]sulfanylphenyl]sulfanylphenyl]disulfanyl]phenyl]sulfanylphenyl]sulfanylpropane-2-thiol is CCn1c2ccccc2c2cc(C=NN(CC(S)CSc3ccc(Sc4ccc(SSc5ccc(Sc6ccc(SCC(S)CN(N=Cc7ccc8c(c7)c7ccccc7n8CC)c7ccccc7)cc6)cc5)cc4)cc3)c3ccccc3)ccc21.

What is the InChIKey of 1-(N-[(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[4-[4-[[4-[4-[3-(N-[(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-sulfanylpropyl]sulfanylphenyl]sulfanylphenyl]disulfanyl]phenyl]sulfanylphenyl]sulfanylpropane-2-thiol?

The InChIKey is ZDGUJYUOOHSGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H64N6S8/c1-3-75-69-21-13-11-19-65(69)67-43-51(23-41-71(67)75)45-73-77(53-15-7-5-8-16-53)47-55(79)49-81-57-25-29-59(30-26-57)83-61-33-37-63(38-34-61)85-86-64-39-35-62(36-40-64)84-60-31-27-58(28-32-60)82-50-56(80)48-78(54-17-9-6-10-18-54)74-46-52-24-42-72-68(44-52)66-20-12-14-22-70(66)76(72)4-2/h5-46,55-56,79-80H,3-4,47-50H2,1-2H3.

What are the key properties of 1-(N-[(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[4-[4-[[4-[4-[3-(N-[(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-sulfanylpropyl]sulfanylphenyl]sulfanylphenyl]disulfanyl]phenyl]sulfanylphenyl]sulfanylpropane-2-thiol?

1-(N-[(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[4-[4-[[4-[4-[3-(N-[(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-sulfanylpropyl]sulfanylphenyl]sulfanylphenyl]disulfanyl]phenyl]sulfanylphenyl]sulfanylpropane-2-thiol has a molecular weight of 1269.88 g/mol, XLogP of 20.91, 25 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(N-[(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[4-[4-[[4-[4-[3-(N-[(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-sulfanylpropyl]sulfanylphenyl]sulfanylphenyl]disulfanyl]phenyl]sulfanylphenyl]sulfanylpropane-2-thiol is sourced from PubChem (CID 72573029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).