3-[(2E)-1,1,6-trimethyl-2-[(2E,4E)-5-[1,1,6-trimethyl-3-(3-tritiopropyl)pyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]pyrrolo[2,3-c]carbazol-3-yl]propan-1-ol

C45H49N4O+ — CID 154597390

IUPAC3-[(2E)-1,1,6-trimethyl-2-[(2E,4E)-5-[1,1,6-trimethyl-3-(3-tritiopropyl)pyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]pyrrolo[2,3-c]carbazol-3-yl]propan-1-ol
SMILES[3H]CCC[N+]1=C(/C=C/C=C/C=C2/N(CCCO)c3ccc4c(c3C2(C)C)c2ccccc2n4C)C(C)(C)c2c1ccc1c2c2ccccc2n1C
InChIInChI=1S/C45H49N4O/c1-8-27-48-36-25-23-34-40(30-17-12-14-19-32(30)46(34)6)42(36)44(2,3)38(48)21-10-9-11-22-39-45(4,5)43-37(49(39)28-16-29-50)26-24-35-41(43)31-18-13-15-20-33(31)47(35)7/h9-15,17-26,50H,8,16,27-29H2,1-7H3/q+1/i1T
InChIKeyJBJWYOYAUJJQSO-CNRUNOGKSA-N
MW663.92 g/mol
LogP9.94
Rot. Bonds9

About 3-[(2E)-1,1,6-trimethyl-2-[(2E,4E)-5-[1,1,6-trimethyl-3-(3-tritiopropyl)pyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]pyrrolo[2,3-c]carbazol-3-yl]propan-1-ol

3-[(2E)-1,1,6-trimethyl-2-[(2E,4E)-5-[1,1,6-trimethyl-3-(3-tritiopropyl)pyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]pyrrolo[2,3-c]carbazol-3-yl]propan-1-ol (PubChem CID 154597390) has the molecular formula C45H49N4O+ and a molecular weight of 663.92 g/mol. Its IUPAC name is 3-[(2E)-1,1,6-trimethyl-2-[(2E,4E)-5-[1,1,6-trimethyl-3-(3-tritiopropyl)pyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]pyrrolo[2,3-c]carbazol-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(2E)-1,1,6-trimethyl-2-[(2E,4E)-5-[1,1,6-trimethyl-3-(3-tritiopropyl)pyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]pyrrolo[2,3-c]carbazol-3-yl]propan-1-ol
PubChem CID154597390
Molecular FormulaC45H49N4O+
Molecular Weight663.92 g/mol
Exact Mass663.40
IUPAC Name3-[(2E)-1,1,6-trimethyl-2-[(2E,4E)-5-[1,1,6-trimethyl-3-(3-tritiopropyl)pyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]pyrrolo[2,3-c]carbazol-3-yl]propan-1-ol
SMILES[3H]CCC[N+]1=C(/C=C/C=C/C=C2/N(CCCO)c3ccc4c(c3C2(C)C)c2ccccc2n4C)C(C)(C)c2c1ccc1c2c2ccccc2n1C
InChIInChI=1S/C45H49N4O/c1-8-27-48-36-25-23-34-40(30-17-12-14-19-32(30)46(34)6)42(36)44(2,3)38(48)21-10-9-11-22-39-45(4,5)43-37(49(39)28-16-29-50)26-24-35-41(43)31-18-13-15-20-33(31)47(35)7/h9-15,17-26,50H,8,16,27-29H2,1-7H3/q+1/i1T
InChIKeyJBJWYOYAUJJQSO-CNRUNOGKSA-N
XLogP9.94
TPSA36.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.92
LogP ≤ 59.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 70688511
3,6-Ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-ethylcarbazol-3-yl]carbazole
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1,4-di(9H-carbazol-9-yl)butan-2-ol
CID 70692714
1-(2-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride
CID 171351713
1-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride
CID 171355526
5,11-Dioctylindolo[3,2-b]carbazole
CID 23132055
5,11-Didodecyl-5,11-dihydroindolo[3,2-b]carbazole
CID 58800348
9'-(2-Ethylhexyl)-9'H-9,3':6',9''-tercarbazole
CID 66910273
3,15-Dioctyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 101914927
3,6-Di(carbazol-9-yl)-9-(4-carbazol-9-ylphenyl)carbazole
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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-1,1,6-trimethyl-2-[(2E,4E)-5-[1,1,6-trimethyl-3-(3-tritiopropyl)pyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]pyrrolo[2,3-c]carbazol-3-yl]propan-1-ol?
The IUPAC name of 3-[(2E)-1,1,6-trimethyl-2-[(2E,4E)-5-[1,1,6-trimethyl-3-(3-tritiopropyl)pyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]pyrrolo[2,3-c]carbazol-3-yl]propan-1-ol (CID 154597390) is 3-[(2E)-1,1,6-trimethyl-2-[(2E,4E)-5-[1,1,6-trimethyl-3-(3-tritiopropyl)pyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]pyrrolo[2,3-c]carbazol-3-yl]propan-1-ol.
What is the SMILES notation for 3-[(2E)-1,1,6-trimethyl-2-[(2E,4E)-5-[1,1,6-trimethyl-3-(3-tritiopropyl)pyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]pyrrolo[2,3-c]carbazol-3-yl]propan-1-ol?
The canonical SMILES for 3-[(2E)-1,1,6-trimethyl-2-[(2E,4E)-5-[1,1,6-trimethyl-3-(3-tritiopropyl)pyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]pyrrolo[2,3-c]carbazol-3-yl]propan-1-ol is [3H]CCC[N+]1=C(/C=C/C=C/C=C2/N(CCCO)c3ccc4c(c3C2(C)C)c2ccccc2n4C)C(C)(C)c2c1ccc1c2c2ccccc2n1C.
What is the InChIKey of 3-[(2E)-1,1,6-trimethyl-2-[(2E,4E)-5-[1,1,6-trimethyl-3-(3-tritiopropyl)pyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]pyrrolo[2,3-c]carbazol-3-yl]propan-1-ol?
The InChIKey is JBJWYOYAUJJQSO-CNRUNOGKSA-N. The full InChI is InChI=1S/C45H49N4O/c1-8-27-48-36-25-23-34-40(30-17-12-14-19-32(30)46(34)6)42(36)44(2,3)38(48)21-10-9-11-22-39-45(4,5)43-37(49(39)28-16-29-50)26-24-35-41(43)31-18-13-15-20-33(31)47(35)7/h9-15,17-26,50H,8,16,27-29H2,1-7H3/q+1/i1T.
What are the key properties of 3-[(2E)-1,1,6-trimethyl-2-[(2E,4E)-5-[1,1,6-trimethyl-3-(3-tritiopropyl)pyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]pyrrolo[2,3-c]carbazol-3-yl]propan-1-ol?
3-[(2E)-1,1,6-trimethyl-2-[(2E,4E)-5-[1,1,6-trimethyl-3-(3-tritiopropyl)pyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]pyrrolo[2,3-c]carbazol-3-yl]propan-1-ol has a molecular weight of 663.92 g/mol, XLogP of 9.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-1,1,6-trimethyl-2-[(2E,4E)-5-[1,1,6-trimethyl-3-(3-tritiopropyl)pyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]pyrrolo[2,3-c]carbazol-3-yl]propan-1-ol is sourced from PubChem (CID 154597390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).