4-[4-[3,6-bis(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-9-yl]butyl]morpholine

C42H46N8O3 — CID 127044178

IUPAC4-[4-[3,6-bis(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-9-yl]butyl]morpholine
SMILESc1cc2c(cc1-c1nc3ccc(N4CCOCC4)cc3[nH]1)c1cc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)ccc1n2CCCCN1CCOCC1
InChIInChI=1S/C42H46N8O3/c1(11-47-13-19-51-20-14-47)2-12-50-39-9-3-29(41-43-35-7-5-31(27-37(35)45-41)48-15-21-52-22-16-48)25-33(39)34-26-30(4-10-40(34)50)42-44-36-8-6-32(28-38(36)46-42)49-17-23-53-24-18-49/h3-10,25-28H,1-2,11-24H2,(H,43,45)(H,44,46)
InChIKeyWZRTUWCELCNSAP-UHFFFAOYSA-N
MW710.88 g/mol
LogP6.67
Rot. Bonds9

About 4-[4-[3,6-bis(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-9-yl]butyl]morpholine

4-[4-[3,6-bis(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-9-yl]butyl]morpholine (PubChem CID 127044178) has the molecular formula C42H46N8O3 and a molecular weight of 710.88 g/mol. Its IUPAC name is 4-[4-[3,6-bis(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-9-yl]butyl]morpholine.

Molecular Properties

Compound Name4-[4-[3,6-bis(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-9-yl]butyl]morpholine
PubChem CID127044178
Molecular FormulaC42H46N8O3
Molecular Weight710.88 g/mol
Exact Mass710.37
IUPAC Name4-[4-[3,6-bis(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-9-yl]butyl]morpholine
SMILESc1cc2c(cc1-c1nc3ccc(N4CCOCC4)cc3[nH]1)c1cc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)ccc1n2CCCCN1CCOCC1
InChIInChI=1S/C42H46N8O3/c1(11-47-13-19-51-20-14-47)2-12-50-39-9-3-29(41-43-35-7-5-31(27-37(35)45-41)48-15-21-52-22-16-48)25-33(39)34-26-30(4-10-40(34)50)42-44-36-8-6-32(28-38(36)46-42)49-17-23-53-24-18-49/h3-10,25-28H,1-2,11-24H2,(H,43,45)(H,44,46)
InChIKeyWZRTUWCELCNSAP-UHFFFAOYSA-N
XLogP6.67
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.88
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,6-bis(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-9-yl]butyl]morpholine?
The IUPAC name of 4-[4-[3,6-bis(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-9-yl]butyl]morpholine (CID 127044178) is 4-[4-[3,6-bis(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-9-yl]butyl]morpholine.
What is the SMILES notation for 4-[4-[3,6-bis(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-9-yl]butyl]morpholine?
The canonical SMILES for 4-[4-[3,6-bis(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-9-yl]butyl]morpholine is c1cc2c(cc1-c1nc3ccc(N4CCOCC4)cc3[nH]1)c1cc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)ccc1n2CCCCN1CCOCC1.
What is the InChIKey of 4-[4-[3,6-bis(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-9-yl]butyl]morpholine?
The InChIKey is WZRTUWCELCNSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N8O3/c1(11-47-13-19-51-20-14-47)2-12-50-39-9-3-29(41-43-35-7-5-31(27-37(35)45-41)48-15-21-52-22-16-48)25-33(39)34-26-30(4-10-40(34)50)42-44-36-8-6-32(28-38(36)46-42)49-17-23-53-24-18-49/h3-10,25-28H,1-2,11-24H2,(H,43,45)(H,44,46).
What are the key properties of 4-[4-[3,6-bis(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-9-yl]butyl]morpholine?
4-[4-[3,6-bis(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-9-yl]butyl]morpholine has a molecular weight of 710.88 g/mol, XLogP of 6.67, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,6-bis(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-9-yl]butyl]morpholine is sourced from PubChem (CID 127044178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).