7,16-bis[3-(benzotriazol-1-yl)-3-carbazol-9-ylpropyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane

C54H58N10O4 — CID 3748941

IUPAC7,16-bis[3-(benzotriazol-1-yl)-3-carbazol-9-ylpropyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
SMILESc1ccc2c(c1)nnn2C(CCN1CCOCCOCCN(CCC(n2nnc3ccccc32)n2c3ccccc3c3ccccc32)CCOCCOCC1)n1c2ccccc2c2ccccc21
InChIInChI=1S/C54H58N10O4/c1-7-19-47-41(13-1)42-14-2-8-20-48(42)61(47)53(63-51-23-11-5-17-45(51)55-57-63)25-27-59-29-33-65-37-39-67-35-31-60(32-36-68-40-38-66-34-30-59)28-26-54(64-52-24-12-6-18-46(52)56-58-64)62-49-21-9-3-15-43(49)44-16-4-10-22-50(44)62/h1-24,53-54H,25-40H2
InChIKeyMCFODXORRZKHSA-UHFFFAOYSA-N
MW911.12 g/mol
LogP8.65
Rot. Bonds10

About 7,16-bis[3-(benzotriazol-1-yl)-3-carbazol-9-ylpropyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane

7,16-bis[3-(benzotriazol-1-yl)-3-carbazol-9-ylpropyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane (PubChem CID 3748941) has the molecular formula C54H58N10O4 and a molecular weight of 911.12 g/mol. Its IUPAC name is 7,16-bis[3-(benzotriazol-1-yl)-3-carbazol-9-ylpropyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane.

Molecular Properties

Compound Name7,16-bis[3-(benzotriazol-1-yl)-3-carbazol-9-ylpropyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
PubChem CID3748941
Molecular FormulaC54H58N10O4
Molecular Weight911.12 g/mol
Exact Mass910.46
IUPAC Name7,16-bis[3-(benzotriazol-1-yl)-3-carbazol-9-ylpropyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
SMILESc1ccc2c(c1)nnn2C(CCN1CCOCCOCCN(CCC(n2nnc3ccccc32)n2c3ccccc3c3ccccc32)CCOCCOCC1)n1c2ccccc2c2ccccc21
InChIInChI=1S/C54H58N10O4/c1-7-19-47-41(13-1)42-14-2-8-20-48(42)61(47)53(63-51-23-11-5-17-45(51)55-57-63)25-27-59-29-33-65-37-39-67-35-31-60(32-36-68-40-38-66-34-30-59)28-26-54(64-52-24-12-6-18-46(52)56-58-64)62-49-21-9-3-15-43(49)44-16-4-10-22-50(44)62/h1-24,53-54H,25-40H2
InChIKeyMCFODXORRZKHSA-UHFFFAOYSA-N
XLogP8.65
TPSA114.68 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.12
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 7,16-bis[3-(benzotriazol-1-yl)-3-carbazol-9-ylpropyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,16-bis[3-(benzotriazol-1-yl)-3-carbazol-9-ylpropyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
The IUPAC name of 7,16-bis[3-(benzotriazol-1-yl)-3-carbazol-9-ylpropyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane (CID 3748941) is 7,16-bis[3-(benzotriazol-1-yl)-3-carbazol-9-ylpropyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane.
What is the SMILES notation for 7,16-bis[3-(benzotriazol-1-yl)-3-carbazol-9-ylpropyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
The canonical SMILES for 7,16-bis[3-(benzotriazol-1-yl)-3-carbazol-9-ylpropyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane is c1ccc2c(c1)nnn2C(CCN1CCOCCOCCN(CCC(n2nnc3ccccc32)n2c3ccccc3c3ccccc32)CCOCCOCC1)n1c2ccccc2c2ccccc21.
What is the InChIKey of 7,16-bis[3-(benzotriazol-1-yl)-3-carbazol-9-ylpropyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
The InChIKey is MCFODXORRZKHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58N10O4/c1-7-19-47-41(13-1)42-14-2-8-20-48(42)61(47)53(63-51-23-11-5-17-45(51)55-57-63)25-27-59-29-33-65-37-39-67-35-31-60(32-36-68-40-38-66-34-30-59)28-26-54(64-52-24-12-6-18-46(52)56-58-64)62-49-21-9-3-15-43(49)44-16-4-10-22-50(44)62/h1-24,53-54H,25-40H2.
What are the key properties of 7,16-bis[3-(benzotriazol-1-yl)-3-carbazol-9-ylpropyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
7,16-bis[3-(benzotriazol-1-yl)-3-carbazol-9-ylpropyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane has a molecular weight of 911.12 g/mol, XLogP of 8.65, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7,16-bis[3-(benzotriazol-1-yl)-3-carbazol-9-ylpropyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane is sourced from PubChem (CID 3748941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).