2-[7-(7,7-dimethyl-5H-indeno[2,1-b]carbazol-2-yl)-9-phenylcarbazol-3-yl]-6,6-diethylpyrido[1,2-c][1,3]benzoxazin-7-ium

C55H44N3O+ — CID 123476189

IUPAC2-[7-(7,7-dimethyl-5H-indeno[2,1-b]carbazol-2-yl)-9-phenylcarbazol-3-yl]-6,6-diethylpyrido[1,2-c][1,3]benzoxazin-7-ium
SMILESCCC1(CC)Oc2ccc(-c3ccc4c(c3)c3ccc(-c5ccc6[nH]c7cc8c(cc7c6c5)-c5ccccc5C8(C)C)cc3n4-c3ccccc3)cc2-c2cccc[n+]21
InChIInChI=1S/C55H44N3O/c1-5-55(6-2)57-27-13-12-18-50(57)45-30-36(22-26-53(45)59-55)35-21-25-51-44(29-35)40-23-19-37(31-52(40)58(51)38-14-8-7-9-15-38)34-20-24-48-42(28-34)43-32-41-39-16-10-11-17-46(39)54(3,4)47(41)33-49(43)56-48/h7-33,56H,5-6H2,1-4H3/q+1
InChIKeyBQALJEJBTITUDT-UHFFFAOYSA-N
MW762.98 g/mol
LogP13.88
Rot. Bonds5

About 2-[7-(7,7-dimethyl-5H-indeno[2,1-b]carbazol-2-yl)-9-phenylcarbazol-3-yl]-6,6-diethylpyrido[1,2-c][1,3]benzoxazin-7-ium

2-[7-(7,7-dimethyl-5H-indeno[2,1-b]carbazol-2-yl)-9-phenylcarbazol-3-yl]-6,6-diethylpyrido[1,2-c][1,3]benzoxazin-7-ium (PubChem CID 123476189) has the molecular formula C55H44N3O+ and a molecular weight of 762.98 g/mol. Its IUPAC name is 2-[7-(7,7-dimethyl-5H-indeno[2,1-b]carbazol-2-yl)-9-phenylcarbazol-3-yl]-6,6-diethylpyrido[1,2-c][1,3]benzoxazin-7-ium.

Molecular Properties

Compound Name2-[7-(7,7-dimethyl-5H-indeno[2,1-b]carbazol-2-yl)-9-phenylcarbazol-3-yl]-6,6-diethylpyrido[1,2-c][1,3]benzoxazin-7-ium
PubChem CID123476189
Molecular FormulaC55H44N3O+
Molecular Weight762.98 g/mol
Exact Mass762.35
IUPAC Name2-[7-(7,7-dimethyl-5H-indeno[2,1-b]carbazol-2-yl)-9-phenylcarbazol-3-yl]-6,6-diethylpyrido[1,2-c][1,3]benzoxazin-7-ium
SMILESCCC1(CC)Oc2ccc(-c3ccc4c(c3)c3ccc(-c5ccc6[nH]c7cc8c(cc7c6c5)-c5ccccc5C8(C)C)cc3n4-c3ccccc3)cc2-c2cccc[n+]21
InChIInChI=1S/C55H44N3O/c1-5-55(6-2)57-27-13-12-18-50(57)45-30-36(22-26-53(45)59-55)35-21-25-51-44(29-35)40-23-19-37(31-52(40)58(51)38-14-8-7-9-15-38)34-20-24-48-42(28-34)43-32-41-39-16-10-11-17-46(39)54(3,4)47(41)33-49(43)56-48/h7-33,56H,5-6H2,1-4H3/q+1
InChIKeyBQALJEJBTITUDT-UHFFFAOYSA-N
XLogP13.88
TPSA33.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.98
LogP ≤ 513.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(7,7-dimethyl-5H-indeno[2,1-b]carbazol-2-yl)-9-phenylcarbazol-3-yl]-6,6-diethylpyrido[1,2-c][1,3]benzoxazin-7-ium?
The IUPAC name of 2-[7-(7,7-dimethyl-5H-indeno[2,1-b]carbazol-2-yl)-9-phenylcarbazol-3-yl]-6,6-diethylpyrido[1,2-c][1,3]benzoxazin-7-ium (CID 123476189) is 2-[7-(7,7-dimethyl-5H-indeno[2,1-b]carbazol-2-yl)-9-phenylcarbazol-3-yl]-6,6-diethylpyrido[1,2-c][1,3]benzoxazin-7-ium.
What is the SMILES notation for 2-[7-(7,7-dimethyl-5H-indeno[2,1-b]carbazol-2-yl)-9-phenylcarbazol-3-yl]-6,6-diethylpyrido[1,2-c][1,3]benzoxazin-7-ium?
The canonical SMILES for 2-[7-(7,7-dimethyl-5H-indeno[2,1-b]carbazol-2-yl)-9-phenylcarbazol-3-yl]-6,6-diethylpyrido[1,2-c][1,3]benzoxazin-7-ium is CCC1(CC)Oc2ccc(-c3ccc4c(c3)c3ccc(-c5ccc6[nH]c7cc8c(cc7c6c5)-c5ccccc5C8(C)C)cc3n4-c3ccccc3)cc2-c2cccc[n+]21.
What is the InChIKey of 2-[7-(7,7-dimethyl-5H-indeno[2,1-b]carbazol-2-yl)-9-phenylcarbazol-3-yl]-6,6-diethylpyrido[1,2-c][1,3]benzoxazin-7-ium?
The InChIKey is BQALJEJBTITUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44N3O/c1-5-55(6-2)57-27-13-12-18-50(57)45-30-36(22-26-53(45)59-55)35-21-25-51-44(29-35)40-23-19-37(31-52(40)58(51)38-14-8-7-9-15-38)34-20-24-48-42(28-34)43-32-41-39-16-10-11-17-46(39)54(3,4)47(41)33-49(43)56-48/h7-33,56H,5-6H2,1-4H3/q+1.
What are the key properties of 2-[7-(7,7-dimethyl-5H-indeno[2,1-b]carbazol-2-yl)-9-phenylcarbazol-3-yl]-6,6-diethylpyrido[1,2-c][1,3]benzoxazin-7-ium?
2-[7-(7,7-dimethyl-5H-indeno[2,1-b]carbazol-2-yl)-9-phenylcarbazol-3-yl]-6,6-diethylpyrido[1,2-c][1,3]benzoxazin-7-ium has a molecular weight of 762.98 g/mol, XLogP of 13.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(7,7-dimethyl-5H-indeno[2,1-b]carbazol-2-yl)-9-phenylcarbazol-3-yl]-6,6-diethylpyrido[1,2-c][1,3]benzoxazin-7-ium is sourced from PubChem (CID 123476189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).