3,6-dihexoxy-9-[4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]phenyl]carbazole

C43H47N3O2 — CID 90793017

IUPAC3,6-dihexoxy-9-[4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]phenyl]carbazole
SMILESCCCCCCOc1ccc2c(c1)c1cc(OCCCCCC)ccc1n2-c1ccc(C=Cc2ccnc(-c3cc(C)ccn3)c2)cc1
InChIInChI=1S/C43H47N3O2/c1-4-6-8-10-26-47-36-18-20-42-38(30-36)39-31-37(48-27-11-9-7-5-2)19-21-43(39)46(42)35-16-14-33(15-17-35)12-13-34-23-25-45-41(29-34)40-28-32(3)22-24-44-40/h12-25,28-31H,4-11,26-27H2,1-3H3
InChIKeyHEZHCYJYWNMGHU-UHFFFAOYSA-N
MW637.87 g/mol
LogP11.64
Rot. Bonds16

About 3,6-dihexoxy-9-[4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]phenyl]carbazole

3,6-dihexoxy-9-[4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]phenyl]carbazole (PubChem CID 90793017) has the molecular formula C43H47N3O2 and a molecular weight of 637.87 g/mol. Its IUPAC name is 3,6-dihexoxy-9-[4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]phenyl]carbazole.

Molecular Properties

Compound Name3,6-dihexoxy-9-[4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]phenyl]carbazole
PubChem CID90793017
Molecular FormulaC43H47N3O2
Molecular Weight637.87 g/mol
Exact Mass637.37
IUPAC Name3,6-dihexoxy-9-[4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]phenyl]carbazole
SMILESCCCCCCOc1ccc2c(c1)c1cc(OCCCCCC)ccc1n2-c1ccc(C=Cc2ccnc(-c3cc(C)ccn3)c2)cc1
InChIInChI=1S/C43H47N3O2/c1-4-6-8-10-26-47-36-18-20-42-38(30-36)39-31-37(48-27-11-9-7-5-2)19-21-43(39)46(42)35-16-14-33(15-17-35)12-13-34-23-25-45-41(29-34)40-28-32(3)22-24-44-40/h12-25,28-31H,4-11,26-27H2,1-3H3
InChIKeyHEZHCYJYWNMGHU-UHFFFAOYSA-N
XLogP11.64
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.87
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 6433099
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Ass234
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N,N-Dimethyl-5-(phenylmethoxy)-1H-indole-3-methanamine
CID 73814
Ditercalinium Chloride
CID 71541
N-butylharmine
CID 486624
N-Methyl-5-benzyloxyindole
CID 259196
Ditercalinium
CID 3119
3-(9-Methoxy-5,11-dimethylpyrido(4,3-b)carbazol-6-yl)propan-1-amine
CID 425818
5-Methoxy-3-{4-[4-(4-methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-indole
CID 9800737
2-(5-{6-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-hexyloxy}-1H-indol-3-yl)-ethylamine
CID 10836606

Frequently Asked Questions

What is the IUPAC name of 3,6-dihexoxy-9-[4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]phenyl]carbazole?
The IUPAC name of 3,6-dihexoxy-9-[4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]phenyl]carbazole (CID 90793017) is 3,6-dihexoxy-9-[4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]phenyl]carbazole.
What is the SMILES notation for 3,6-dihexoxy-9-[4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]phenyl]carbazole?
The canonical SMILES for 3,6-dihexoxy-9-[4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]phenyl]carbazole is CCCCCCOc1ccc2c(c1)c1cc(OCCCCCC)ccc1n2-c1ccc(C=Cc2ccnc(-c3cc(C)ccn3)c2)cc1.
What is the InChIKey of 3,6-dihexoxy-9-[4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]phenyl]carbazole?
The InChIKey is HEZHCYJYWNMGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47N3O2/c1-4-6-8-10-26-47-36-18-20-42-38(30-36)39-31-37(48-27-11-9-7-5-2)19-21-43(39)46(42)35-16-14-33(15-17-35)12-13-34-23-25-45-41(29-34)40-28-32(3)22-24-44-40/h12-25,28-31H,4-11,26-27H2,1-3H3.
What are the key properties of 3,6-dihexoxy-9-[4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]phenyl]carbazole?
3,6-dihexoxy-9-[4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]phenyl]carbazole has a molecular weight of 637.87 g/mol, XLogP of 11.64, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihexoxy-9-[4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]phenyl]carbazole is sourced from PubChem (CID 90793017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).