2-[2-[aminomethyl-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)ethyl]amino]ethyl]-6-carbazol-9-yl-4-methylphenol

C43H40N4O2 — CID 137473981

IUPAC2-[2-[aminomethyl-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)ethyl]amino]ethyl]-6-carbazol-9-yl-4-methylphenol
SMILESCc1cc(CCN(CN)CCc2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C43H40N4O2/c1-28-23-30(42(48)40(25-28)46-36-15-7-3-11-32(36)33-12-4-8-16-37(33)46)19-21-45(27-44)22-20-31-24-29(2)26-41(43(31)49)47-38-17-9-5-13-34(38)35-14-6-10-18-39(35)47/h3-18,23-26,48-49H,19-22,27,44H2,1-2H3
InChIKeyXPSOIDGDIXATNR-UHFFFAOYSA-N
MW644.82 g/mol
LogP8.91
Rot. Bonds9

About 2-[2-[aminomethyl-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)ethyl]amino]ethyl]-6-carbazol-9-yl-4-methylphenol

2-[2-[aminomethyl-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)ethyl]amino]ethyl]-6-carbazol-9-yl-4-methylphenol (PubChem CID 137473981) has the molecular formula C43H40N4O2 and a molecular weight of 644.82 g/mol. Its IUPAC name is 2-[2-[aminomethyl-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)ethyl]amino]ethyl]-6-carbazol-9-yl-4-methylphenol.

Molecular Properties

Compound Name2-[2-[aminomethyl-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)ethyl]amino]ethyl]-6-carbazol-9-yl-4-methylphenol
PubChem CID137473981
Molecular FormulaC43H40N4O2
Molecular Weight644.82 g/mol
Exact Mass644.32
IUPAC Name2-[2-[aminomethyl-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)ethyl]amino]ethyl]-6-carbazol-9-yl-4-methylphenol
SMILESCc1cc(CCN(CN)CCc2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C43H40N4O2/c1-28-23-30(42(48)40(25-28)46-36-15-7-3-11-32(36)33-12-4-8-16-37(33)46)19-21-45(27-44)22-20-31-24-29(2)26-41(43(31)49)47-38-17-9-5-13-34(38)35-14-6-10-18-39(35)47/h3-18,23-26,48-49H,19-22,27,44H2,1-2H3
InChIKeyXPSOIDGDIXATNR-UHFFFAOYSA-N
XLogP8.91
TPSA79.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 58.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[aminomethyl-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)ethyl]amino]ethyl]-6-carbazol-9-yl-4-methylphenol?
The IUPAC name of 2-[2-[aminomethyl-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)ethyl]amino]ethyl]-6-carbazol-9-yl-4-methylphenol (CID 137473981) is 2-[2-[aminomethyl-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)ethyl]amino]ethyl]-6-carbazol-9-yl-4-methylphenol.
What is the SMILES notation for 2-[2-[aminomethyl-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)ethyl]amino]ethyl]-6-carbazol-9-yl-4-methylphenol?
The canonical SMILES for 2-[2-[aminomethyl-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)ethyl]amino]ethyl]-6-carbazol-9-yl-4-methylphenol is Cc1cc(CCN(CN)CCc2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 2-[2-[aminomethyl-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)ethyl]amino]ethyl]-6-carbazol-9-yl-4-methylphenol?
The InChIKey is XPSOIDGDIXATNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N4O2/c1-28-23-30(42(48)40(25-28)46-36-15-7-3-11-32(36)33-12-4-8-16-37(33)46)19-21-45(27-44)22-20-31-24-29(2)26-41(43(31)49)47-38-17-9-5-13-34(38)35-14-6-10-18-39(35)47/h3-18,23-26,48-49H,19-22,27,44H2,1-2H3.
What are the key properties of 2-[2-[aminomethyl-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)ethyl]amino]ethyl]-6-carbazol-9-yl-4-methylphenol?
2-[2-[aminomethyl-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)ethyl]amino]ethyl]-6-carbazol-9-yl-4-methylphenol has a molecular weight of 644.82 g/mol, XLogP of 8.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[aminomethyl-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)ethyl]amino]ethyl]-6-carbazol-9-yl-4-methylphenol is sourced from PubChem (CID 137473981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).