9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(5-methyl-2-pyridinyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole

C54H30F12N4 — CID 59357221

IUPAC9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(5-methyl-2-pyridinyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole
SMILESCc1ccc(-c2c3ccc(-n4c5ccc(C(F)(F)F)cc5c5cc(C(F)(F)F)ccc54)cc3c(-c3ccc(C)cn3)c3ccc(-n4c5ccc(C(F)(F)F)cc5c5cc(C(F)(F)F)ccc54)cc23)nc1
InChIInChI=1S/C54H30F12N4/c1-27-3-13-43(67-25-27)49-35-11-9-34(70-47-17-7-31(53(61,62)63)21-39(47)40-22-32(54(64,65)66)8-18-48(40)70)24-42(35)50(44-14-4-28(2)26-68-44)36-12-10-33(23-41(36)49)69-45-15-5-29(51(55,56)57)19-37(45)38-20-30(52(58,59)60)6-16-46(38)69/h3-26H,1-2H3
InChIKeyQBTDMKZTJCTNAL-UHFFFAOYSA-N
MW962.84 g/mol
LogP17.00
Rot. Bonds4

About 9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(5-methyl-2-pyridinyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole

9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(5-methyl-2-pyridinyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole (PubChem CID 59357221) has the molecular formula C54H30F12N4 and a molecular weight of 962.84 g/mol. Its IUPAC name is 9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(5-methyl-2-pyridinyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole.

Molecular Properties

Compound Name9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(5-methyl-2-pyridinyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole
PubChem CID59357221
Molecular FormulaC54H30F12N4
Molecular Weight962.84 g/mol
Exact Mass962.23
IUPAC Name9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(5-methyl-2-pyridinyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole
SMILESCc1ccc(-c2c3ccc(-n4c5ccc(C(F)(F)F)cc5c5cc(C(F)(F)F)ccc54)cc3c(-c3ccc(C)cn3)c3ccc(-n4c5ccc(C(F)(F)F)cc5c5cc(C(F)(F)F)ccc54)cc23)nc1
InChIInChI=1S/C54H30F12N4/c1-27-3-13-43(67-25-27)49-35-11-9-34(70-47-17-7-31(53(61,62)63)21-39(47)40-22-32(54(64,65)66)8-18-48(40)70)24-42(35)50(44-14-4-28(2)26-68-44)36-12-10-33(23-41(36)49)69-45-15-5-29(51(55,56)57)19-37(45)38-20-30(52(58,59)60)6-16-46(38)69/h3-26H,1-2H3
InChIKeyQBTDMKZTJCTNAL-UHFFFAOYSA-N
XLogP17.00
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.84
LogP ≤ 517.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(5-methyl-2-pyridinyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole?
The IUPAC name of 9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(5-methyl-2-pyridinyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole (CID 59357221) is 9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(5-methyl-2-pyridinyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole.
What is the SMILES notation for 9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(5-methyl-2-pyridinyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole?
The canonical SMILES for 9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(5-methyl-2-pyridinyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole is Cc1ccc(-c2c3ccc(-n4c5ccc(C(F)(F)F)cc5c5cc(C(F)(F)F)ccc54)cc3c(-c3ccc(C)cn3)c3ccc(-n4c5ccc(C(F)(F)F)cc5c5cc(C(F)(F)F)ccc54)cc23)nc1.
What is the InChIKey of 9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(5-methyl-2-pyridinyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole?
The InChIKey is QBTDMKZTJCTNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30F12N4/c1-27-3-13-43(67-25-27)49-35-11-9-34(70-47-17-7-31(53(61,62)63)21-39(47)40-22-32(54(64,65)66)8-18-48(40)70)24-42(35)50(44-14-4-28(2)26-68-44)36-12-10-33(23-41(36)49)69-45-15-5-29(51(55,56)57)19-37(45)38-20-30(52(58,59)60)6-16-46(38)69/h3-26H,1-2H3.
What are the key properties of 9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(5-methyl-2-pyridinyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole?
9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(5-methyl-2-pyridinyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole has a molecular weight of 962.84 g/mol, XLogP of 17.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(5-methyl-2-pyridinyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole is sourced from PubChem (CID 59357221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).