2,7-bis[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethynyl]fluoren-9-one

C69H62N2O — CID 44518592

IUPAC2,7-bis[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethynyl]fluoren-9-one
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(C#Cc2ccc3c(c2)C(=O)c2cc(C#Cc4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4)ccc2-3)cc1
InChIInChI=1S/C69H62N2O/c1-66(2,3)47-23-33-61-55(39-47)56-40-48(67(4,5)6)24-34-62(56)70(61)51-27-17-43(18-28-51)13-15-45-21-31-53-54-32-22-46(38-60(54)65(72)59(53)37-45)16-14-44-19-29-52(30-20-44)71-63-35-25-49(68(7,8)9)41-57(63)58-42-50(69(10,11)12)26-36-64(58)71/h17-42H,1-12H3
InChIKeyCQPXCWUCUPLMTA-UHFFFAOYSA-N
MW935.27 g/mol
LogP17.08
Rot. Bonds2

About 2,7-bis[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethynyl]fluoren-9-one

2,7-bis[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethynyl]fluoren-9-one (PubChem CID 44518592) has the molecular formula C69H62N2O and a molecular weight of 935.27 g/mol. Its IUPAC name is 2,7-bis[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethynyl]fluoren-9-one.

Molecular Properties

Compound Name2,7-bis[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethynyl]fluoren-9-one
PubChem CID44518592
Molecular FormulaC69H62N2O
Molecular Weight935.27 g/mol
Exact Mass934.49
IUPAC Name2,7-bis[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethynyl]fluoren-9-one
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(C#Cc2ccc3c(c2)C(=O)c2cc(C#Cc4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4)ccc2-3)cc1
InChIInChI=1S/C69H62N2O/c1-66(2,3)47-23-33-61-55(39-47)56-40-48(67(4,5)6)24-34-62(56)70(61)51-27-17-43(18-28-51)13-15-45-21-31-53-54-32-22-46(38-60(54)65(72)59(53)37-45)16-14-44-19-29-52(30-20-44)71-63-35-25-49(68(7,8)9)41-57(63)58-42-50(69(10,11)12)26-36-64(58)71/h17-42H,1-12H3
InChIKeyCQPXCWUCUPLMTA-UHFFFAOYSA-N
XLogP17.08
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.27
LogP ≤ 517.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]carbazole
CID 141209126
2-[[4-[2-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methylidene]propanedinitrile
CID 102283444
9-(4-bromophenyl)-3,6-ditert-butylcarbazole
CID 139082644
4-[2-[5-cyano-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-methylbenzonitrile
CID 158689119
2,7-ditert-butyl-10-(4-phenylphenyl)acridin-9-one
CID 176670415
4-[3,6-bis[3,6-bis(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]carbazol-9-yl]benzaldehyde
CID 24808308
6,20-bis(3,6-ditert-butylcarbazol-9-yl)-10,16-diphenyl-10,16-diazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene
CID 146666361
1,4-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]furo[3,4-c]furan-3,6-dione
CID 118655447
3,6-ditert-butyl-9-[4-[9-[4-[9-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]fluoren-9-yl]phenyl]fluoren-9-yl]phenyl]carbazole
CID 91177168
3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole
CID 59399314
3,6-ditert-butyl-9-[9-[4-[4-[3-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]phenyl]sulfonylphenyl]carbazol-3-yl]carbazole
CID 118033417
4-[3,6-bis(2-phenylethynyl)carbazol-9-yl]benzaldehyde
CID 46211216

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethynyl]fluoren-9-one?
The IUPAC name of 2,7-bis[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethynyl]fluoren-9-one (CID 44518592) is 2,7-bis[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethynyl]fluoren-9-one.
What is the SMILES notation for 2,7-bis[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethynyl]fluoren-9-one?
The canonical SMILES for 2,7-bis[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethynyl]fluoren-9-one is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(C#Cc2ccc3c(c2)C(=O)c2cc(C#Cc4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4)ccc2-3)cc1.
What is the InChIKey of 2,7-bis[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethynyl]fluoren-9-one?
The InChIKey is CQPXCWUCUPLMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H62N2O/c1-66(2,3)47-23-33-61-55(39-47)56-40-48(67(4,5)6)24-34-62(56)70(61)51-27-17-43(18-28-51)13-15-45-21-31-53-54-32-22-46(38-60(54)65(72)59(53)37-45)16-14-44-19-29-52(30-20-44)71-63-35-25-49(68(7,8)9)41-57(63)58-42-50(69(10,11)12)26-36-64(58)71/h17-42H,1-12H3.
What are the key properties of 2,7-bis[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethynyl]fluoren-9-one?
2,7-bis[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethynyl]fluoren-9-one has a molecular weight of 935.27 g/mol, XLogP of 17.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethynyl]fluoren-9-one is sourced from PubChem (CID 44518592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).