3,6-ditert-butyl-9-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]carbazole

C52H56N2 — CID 59399845

IUPAC3,6-ditert-butyl-9-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc2)cc1
InChIInChI=1S/C52H56N2/c1-49(2,3)35-17-25-45-41(29-35)42-30-36(50(4,5)6)18-26-46(42)53(45)39-21-13-33(14-22-39)34-15-23-40(24-16-34)54-47-27-19-37(51(7,8)9)31-43(47)44-32-38(52(10,11)12)20-28-48(44)54/h13-32H,1-12H3
InChIKeyOFUWRAFMFGLINE-UHFFFAOYSA-N
MW709.03 g/mol
LogP14.74
Rot. Bonds3

About 3,6-ditert-butyl-9-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]carbazole

3,6-ditert-butyl-9-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]carbazole (PubChem CID 59399845) has the molecular formula C52H56N2 and a molecular weight of 709.03 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-9-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]carbazole
PubChem CID59399845
Molecular FormulaC52H56N2
Molecular Weight709.03 g/mol
Exact Mass708.44
IUPAC Name3,6-ditert-butyl-9-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc2)cc1
InChIInChI=1S/C52H56N2/c1-49(2,3)35-17-25-45-41(29-35)42-30-36(50(4,5)6)18-26-46(42)53(45)39-21-13-33(14-22-39)34-15-23-40(24-16-34)54-47-27-19-37(51(7,8)9)31-43(47)44-32-38(52(10,11)12)20-28-48(44)54/h13-32H,1-12H3
InChIKeyOFUWRAFMFGLINE-UHFFFAOYSA-N
XLogP14.74
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.03
LogP ≤ 514.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]carbazole?
The IUPAC name of 3,6-ditert-butyl-9-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]carbazole (CID 59399845) is 3,6-ditert-butyl-9-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]carbazole.
What is the SMILES notation for 3,6-ditert-butyl-9-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]carbazole?
The canonical SMILES for 3,6-ditert-butyl-9-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]carbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc2)cc1.
What is the InChIKey of 3,6-ditert-butyl-9-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]carbazole?
The InChIKey is OFUWRAFMFGLINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56N2/c1-49(2,3)35-17-25-45-41(29-35)42-30-36(50(4,5)6)18-26-46(42)53(45)39-21-13-33(14-22-39)34-15-23-40(24-16-34)54-47-27-19-37(51(7,8)9)31-43(47)44-32-38(52(10,11)12)20-28-48(44)54/h13-32H,1-12H3.
What are the key properties of 3,6-ditert-butyl-9-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]carbazole?
3,6-ditert-butyl-9-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]carbazole has a molecular weight of 709.03 g/mol, XLogP of 14.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]carbazole is sourced from PubChem (CID 59399845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).