4-[12-[4-[bis(prop-2-ynyl)amino]phenyl]-5,11-dimethylindolo[3,2-b]carbazol-6-yl]-N,N-bis(prop-2-ynyl)aniline

C44H34N4 — CID 170680306

IUPAC4-[12-[4-[bis(prop-2-ynyl)amino]phenyl]-5,11-dimethylindolo[3,2-b]carbazol-6-yl]-N,N-bis(prop-2-ynyl)aniline
SMILESC#CCN(CC#C)c1ccc(-c2c3c4ccccc4n(C)c3c(-c3ccc(N(CC#C)CC#C)cc3)c3c4ccccc4n(C)c23)cc1
InChIInChI=1S/C44H34N4/c1-7-27-47(28-8-2)33-23-19-31(20-24-33)39-41-35-15-11-13-17-37(35)46(6)44(41)40(42-36-16-12-14-18-38(36)45(5)43(39)42)32-21-25-34(26-22-32)48(29-9-3)30-10-4/h1-4,11-26H,27-30H2,5-6H3
InChIKeyZRPMWBXSULKQIM-UHFFFAOYSA-N
MW618.78 g/mol
LogP8.46
Rot. Bonds8

About 4-[12-[4-[bis(prop-2-ynyl)amino]phenyl]-5,11-dimethylindolo[3,2-b]carbazol-6-yl]-N,N-bis(prop-2-ynyl)aniline

4-[12-[4-[bis(prop-2-ynyl)amino]phenyl]-5,11-dimethylindolo[3,2-b]carbazol-6-yl]-N,N-bis(prop-2-ynyl)aniline (PubChem CID 170680306) has the molecular formula C44H34N4 and a molecular weight of 618.78 g/mol. Its IUPAC name is 4-[12-[4-[bis(prop-2-ynyl)amino]phenyl]-5,11-dimethylindolo[3,2-b]carbazol-6-yl]-N,N-bis(prop-2-ynyl)aniline.

Molecular Properties

Compound Name4-[12-[4-[bis(prop-2-ynyl)amino]phenyl]-5,11-dimethylindolo[3,2-b]carbazol-6-yl]-N,N-bis(prop-2-ynyl)aniline
PubChem CID170680306
Molecular FormulaC44H34N4
Molecular Weight618.78 g/mol
Exact Mass618.28
IUPAC Name4-[12-[4-[bis(prop-2-ynyl)amino]phenyl]-5,11-dimethylindolo[3,2-b]carbazol-6-yl]-N,N-bis(prop-2-ynyl)aniline
SMILESC#CCN(CC#C)c1ccc(-c2c3c4ccccc4n(C)c3c(-c3ccc(N(CC#C)CC#C)cc3)c3c4ccccc4n(C)c23)cc1
InChIInChI=1S/C44H34N4/c1-7-27-47(28-8-2)33-23-19-31(20-24-33)39-41-35-15-11-13-17-37(35)46(6)44(41)40(42-36-16-12-14-18-38(36)45(5)43(39)42)32-21-25-34(26-22-32)48(29-9-3)30-10-4/h1-4,11-26H,27-30H2,5-6H3
InChIKeyZRPMWBXSULKQIM-UHFFFAOYSA-N
XLogP8.46
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,11-dimethyl-6,12-dinaphthalen-1-ylindolo[3,2-b]carbazole
CID 163788031
11-methyl-5,6-diphenylbenzo[a]carbazole
CID 102308000
5-iodo-6-(4-methoxyphenyl)-11-methylbenzo[a]carbazole
CID 56931368
4-(9-methylcarbazol-1-yl)-N,N-bis[4-(9-methylcarbazol-1-yl)phenyl]aniline
CID 146558759
1-[12-(2-hydroxynaphthalen-1-yl)-5,11-dimethylindolo[3,2-b]carbazol-6-yl]naphthalen-2-ol
CID 170680295
2,3,11-trimethyl-5,6-diphenylbenzo[a]carbazole
CID 71620291
5,6,11,12-tetramethylindolo[3,2-b]carbazole
CID 134194403
2-butyl-3,4-bis(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-1-one
CID 135059898
5,6,7,12-tetramethylindolo[3,2-c]carbazole
CID 134194406
10,14-dimethyl-2-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 12780582
5,12-dimethyl-7-(4-methylphenyl)indolo[3,2-a]carbazole
CID 162402287
9-methyl-18-[4-(4-phenylphenyl)phenyl]-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 126501137

Frequently Asked Questions

What is the IUPAC name of 4-[12-[4-[bis(prop-2-ynyl)amino]phenyl]-5,11-dimethylindolo[3,2-b]carbazol-6-yl]-N,N-bis(prop-2-ynyl)aniline?
The IUPAC name of 4-[12-[4-[bis(prop-2-ynyl)amino]phenyl]-5,11-dimethylindolo[3,2-b]carbazol-6-yl]-N,N-bis(prop-2-ynyl)aniline (CID 170680306) is 4-[12-[4-[bis(prop-2-ynyl)amino]phenyl]-5,11-dimethylindolo[3,2-b]carbazol-6-yl]-N,N-bis(prop-2-ynyl)aniline.
What is the SMILES notation for 4-[12-[4-[bis(prop-2-ynyl)amino]phenyl]-5,11-dimethylindolo[3,2-b]carbazol-6-yl]-N,N-bis(prop-2-ynyl)aniline?
The canonical SMILES for 4-[12-[4-[bis(prop-2-ynyl)amino]phenyl]-5,11-dimethylindolo[3,2-b]carbazol-6-yl]-N,N-bis(prop-2-ynyl)aniline is C#CCN(CC#C)c1ccc(-c2c3c4ccccc4n(C)c3c(-c3ccc(N(CC#C)CC#C)cc3)c3c4ccccc4n(C)c23)cc1.
What is the InChIKey of 4-[12-[4-[bis(prop-2-ynyl)amino]phenyl]-5,11-dimethylindolo[3,2-b]carbazol-6-yl]-N,N-bis(prop-2-ynyl)aniline?
The InChIKey is ZRPMWBXSULKQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N4/c1-7-27-47(28-8-2)33-23-19-31(20-24-33)39-41-35-15-11-13-17-37(35)46(6)44(41)40(42-36-16-12-14-18-38(36)45(5)43(39)42)32-21-25-34(26-22-32)48(29-9-3)30-10-4/h1-4,11-26H,27-30H2,5-6H3.
What are the key properties of 4-[12-[4-[bis(prop-2-ynyl)amino]phenyl]-5,11-dimethylindolo[3,2-b]carbazol-6-yl]-N,N-bis(prop-2-ynyl)aniline?
4-[12-[4-[bis(prop-2-ynyl)amino]phenyl]-5,11-dimethylindolo[3,2-b]carbazol-6-yl]-N,N-bis(prop-2-ynyl)aniline has a molecular weight of 618.78 g/mol, XLogP of 8.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-[4-[bis(prop-2-ynyl)amino]phenyl]-5,11-dimethylindolo[3,2-b]carbazol-6-yl]-N,N-bis(prop-2-ynyl)aniline is sourced from PubChem (CID 170680306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).