ethane;9-(4-ethynylphenyl)carbazole;9-methyl-9-[2-[3-[2-(9-methylfluoren-9-yl)ethynyl]phenyl]ethynyl]fluorene

C60H45N — CID 161278148

IUPACethane;9-(4-ethynylphenyl)carbazole;9-methyl-9-[2-[3-[2-(9-methylfluoren-9-yl)ethynyl]phenyl]ethynyl]fluorene
SMILESC#Cc1ccc(-n2c3ccccc3c3ccccc32)cc1.CC.CC1(C#Cc2cccc(C#CC3(C)c4ccccc4-c4ccccc43)c2)c2ccccc2-c2ccccc21
InChIInChI=1S/C38H26.C20H13N.C2H6/c1-37(33-18-7-3-14-29(33)30-15-4-8-19-34(30)37)24-22-27-12-11-13-28(26-27)23-25-38(2)35-20-9-5-16-31(35)32-17-6-10-21-36(32)38;1-2-15-11-13-16(14-12-15)21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21;1-2/h3-21,26H,1-2H3;1,3-14H;1-2H3
InChIKeyVESGTOKKPYZSML-UHFFFAOYSA-N
MW780.03 g/mol
LogP14.15
Rot. Bonds1

About ethane;9-(4-ethynylphenyl)carbazole;9-methyl-9-[2-[3-[2-(9-methylfluoren-9-yl)ethynyl]phenyl]ethynyl]fluorene

ethane;9-(4-ethynylphenyl)carbazole;9-methyl-9-[2-[3-[2-(9-methylfluoren-9-yl)ethynyl]phenyl]ethynyl]fluorene (PubChem CID 161278148) has the molecular formula C60H45N and a molecular weight of 780.03 g/mol. Its IUPAC name is ethane;9-(4-ethynylphenyl)carbazole;9-methyl-9-[2-[3-[2-(9-methylfluoren-9-yl)ethynyl]phenyl]ethynyl]fluorene.

Molecular Properties

Compound Nameethane;9-(4-ethynylphenyl)carbazole;9-methyl-9-[2-[3-[2-(9-methylfluoren-9-yl)ethynyl]phenyl]ethynyl]fluorene
PubChem CID161278148
Molecular FormulaC60H45N
Molecular Weight780.03 g/mol
Exact Mass779.36
IUPAC Nameethane;9-(4-ethynylphenyl)carbazole;9-methyl-9-[2-[3-[2-(9-methylfluoren-9-yl)ethynyl]phenyl]ethynyl]fluorene
SMILESC#Cc1ccc(-n2c3ccccc3c3ccccc32)cc1.CC.CC1(C#Cc2cccc(C#CC3(C)c4ccccc4-c4ccccc43)c2)c2ccccc2-c2ccccc21
InChIInChI=1S/C38H26.C20H13N.C2H6/c1-37(33-18-7-3-14-29(33)30-15-4-8-19-34(30)37)24-22-27-12-11-13-28(26-27)23-25-38(2)35-20-9-5-16-31(35)32-17-6-10-21-36(32)38;1-2-15-11-13-16(14-12-15)21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21;1-2/h3-21,26H,1-2H3;1,3-14H;1-2H3
InChIKeyVESGTOKKPYZSML-UHFFFAOYSA-N
XLogP14.15
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.03
LogP ≤ 514.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

aniline;9-(4-ethynylphenyl)carbazole
CID 174583422
9-phenyl-3-(2-phenylethynyl)carbazole
CID 162470888
9-[4-[2-[3-[2-(4-carbazol-9-ylphenyl)ethynyl]azulen-1-yl]ethynyl]phenyl]carbazole
CID 101423276
4-[3-[9-[4-(9,9-dimethylfluoren-3-yl)phenyl]carbazol-3-yl]carbazol-9-yl]benzonitrile
CID 118449201
15-[4-(11,11-dimethyl-25-phenyl-15,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2,4(12),5,7,9,13,17,19,21,23,26-dodecaen-15-yl)phenyl]-11,11-dimethyl-25-phenyl-15,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2,4(12),5,7,9,13,17,19,21,23,26-dodecaene
CID 89492388
4-[4-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 118449308
11,11-dimethyl-5-phenylindeno[1,2-b]carbazole
CID 58059223
3-[9-[3-(4-ethynylphenyl)phenyl]carbazol-3-yl]-9-triphenylen-2-ylcarbazole
CID 158617691
3-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]benzonitrile
CID 146226406
2-carbazol-9-yl-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole
CID 139504500
7,7-dimethyl-5-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazole
CID 89472164
11,11-dimethyl-5-(4-phenylphenyl)indeno[1,2-b]carbazole
CID 58059239

Frequently Asked Questions

What is the IUPAC name of ethane;9-(4-ethynylphenyl)carbazole;9-methyl-9-[2-[3-[2-(9-methylfluoren-9-yl)ethynyl]phenyl]ethynyl]fluorene?
The IUPAC name of ethane;9-(4-ethynylphenyl)carbazole;9-methyl-9-[2-[3-[2-(9-methylfluoren-9-yl)ethynyl]phenyl]ethynyl]fluorene (CID 161278148) is ethane;9-(4-ethynylphenyl)carbazole;9-methyl-9-[2-[3-[2-(9-methylfluoren-9-yl)ethynyl]phenyl]ethynyl]fluorene.
What is the SMILES notation for ethane;9-(4-ethynylphenyl)carbazole;9-methyl-9-[2-[3-[2-(9-methylfluoren-9-yl)ethynyl]phenyl]ethynyl]fluorene?
The canonical SMILES for ethane;9-(4-ethynylphenyl)carbazole;9-methyl-9-[2-[3-[2-(9-methylfluoren-9-yl)ethynyl]phenyl]ethynyl]fluorene is C#Cc1ccc(-n2c3ccccc3c3ccccc32)cc1.CC.CC1(C#Cc2cccc(C#CC3(C)c4ccccc4-c4ccccc43)c2)c2ccccc2-c2ccccc21.
What is the InChIKey of ethane;9-(4-ethynylphenyl)carbazole;9-methyl-9-[2-[3-[2-(9-methylfluoren-9-yl)ethynyl]phenyl]ethynyl]fluorene?
The InChIKey is VESGTOKKPYZSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26.C20H13N.C2H6/c1-37(33-18-7-3-14-29(33)30-15-4-8-19-34(30)37)24-22-27-12-11-13-28(26-27)23-25-38(2)35-20-9-5-16-31(35)32-17-6-10-21-36(32)38;1-2-15-11-13-16(14-12-15)21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21;1-2/h3-21,26H,1-2H3;1,3-14H;1-2H3.
What are the key properties of ethane;9-(4-ethynylphenyl)carbazole;9-methyl-9-[2-[3-[2-(9-methylfluoren-9-yl)ethynyl]phenyl]ethynyl]fluorene?
ethane;9-(4-ethynylphenyl)carbazole;9-methyl-9-[2-[3-[2-(9-methylfluoren-9-yl)ethynyl]phenyl]ethynyl]fluorene has a molecular weight of 780.03 g/mol, XLogP of 14.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;9-(4-ethynylphenyl)carbazole;9-methyl-9-[2-[3-[2-(9-methylfluoren-9-yl)ethynyl]phenyl]ethynyl]fluorene is sourced from PubChem (CID 161278148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).