5,6-bis(9-ethyl-1-hexylcarbazol-3-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C51H54N4 — CID 141410563

IUPAC5,6-bis(9-ethyl-1-hexylcarbazol-3-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCCCCCCc1cc(-c2cnc3c(c2-c2cc(CCCCCC)c4c(c2)c2ccccc2n4CC)Cc2cccnc2-3)cc2c3ccccc3n(CC)c12
InChIInChI=1S/C51H54N4/c1-5-9-11-13-20-35-28-37(31-41-39-23-15-17-25-45(39)54(7-3)50(35)41)44-33-53-49-43(30-34-22-19-27-52-48(34)49)47(44)38-29-36(21-14-12-10-6-2)51-42(32-38)40-24-16-18-26-46(40)55(51)8-4/h15-19,22-29,31-33H,5-14,20-21,30H2,1-4H3
InChIKeyPVHYFDKTMYMTBH-UHFFFAOYSA-N
MW723.02 g/mol
LogP13.88
Rot. Bonds14

About 5,6-bis(9-ethyl-1-hexylcarbazol-3-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

5,6-bis(9-ethyl-1-hexylcarbazol-3-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 141410563) has the molecular formula C51H54N4 and a molecular weight of 723.02 g/mol. Its IUPAC name is 5,6-bis(9-ethyl-1-hexylcarbazol-3-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name5,6-bis(9-ethyl-1-hexylcarbazol-3-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID141410563
Molecular FormulaC51H54N4
Molecular Weight723.02 g/mol
Exact Mass722.43
IUPAC Name5,6-bis(9-ethyl-1-hexylcarbazol-3-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCCCCCCc1cc(-c2cnc3c(c2-c2cc(CCCCCC)c4c(c2)c2ccccc2n4CC)Cc2cccnc2-3)cc2c3ccccc3n(CC)c12
InChIInChI=1S/C51H54N4/c1-5-9-11-13-20-35-28-37(31-41-39-23-15-17-25-45(39)54(7-3)50(35)41)44-33-53-49-43(30-34-22-19-27-52-48(34)49)47(44)38-29-36(21-14-12-10-6-2)51-42(32-38)40-24-16-18-26-46(40)55(51)8-4/h15-19,22-29,31-33H,5-14,20-21,30H2,1-4H3
InChIKeyPVHYFDKTMYMTBH-UHFFFAOYSA-N
XLogP13.88
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.02
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5,6-bis(9-ethyl-1-hexylcarbazol-3-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 5,6-bis(9-ethyl-1-hexylcarbazol-3-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 141410563) is 5,6-bis(9-ethyl-1-hexylcarbazol-3-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 5,6-bis(9-ethyl-1-hexylcarbazol-3-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 5,6-bis(9-ethyl-1-hexylcarbazol-3-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is CCCCCCc1cc(-c2cnc3c(c2-c2cc(CCCCCC)c4c(c2)c2ccccc2n4CC)Cc2cccnc2-3)cc2c3ccccc3n(CC)c12.
What is the InChIKey of 5,6-bis(9-ethyl-1-hexylcarbazol-3-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is PVHYFDKTMYMTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54N4/c1-5-9-11-13-20-35-28-37(31-41-39-23-15-17-25-45(39)54(7-3)50(35)41)44-33-53-49-43(30-34-22-19-27-52-48(34)49)47(44)38-29-36(21-14-12-10-6-2)51-42(32-38)40-24-16-18-26-46(40)55(51)8-4/h15-19,22-29,31-33H,5-14,20-21,30H2,1-4H3.
What are the key properties of 5,6-bis(9-ethyl-1-hexylcarbazol-3-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
5,6-bis(9-ethyl-1-hexylcarbazol-3-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 723.02 g/mol, XLogP of 13.88, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(9-ethyl-1-hexylcarbazol-3-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 141410563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).