2-bromo-5-[4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole

C54H39BrN2 — CID 66798025

IUPAC2-bromo-5-[4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc(-c5ccc(-n6c7ccc(Br)cc7c7cc8c(cc76)C(C)(C)c6ccccc6-8)cc5)cc4)c3cc21
InChIInChI=1S/C54H39BrN2/c1-53(2)45-14-8-5-11-37(45)40-28-43-39-13-7-10-16-49(39)56(51(43)30-47(40)53)35-22-17-32(18-23-35)33-19-24-36(25-20-33)57-50-26-21-34(55)27-42(50)44-29-41-38-12-6-9-15-46(38)54(3,4)48(41)31-52(44)57/h5-31H,1-4H3
InChIKeyIBVQCOJBPUOKAP-UHFFFAOYSA-N
MW795.82 g/mol
LogP14.92
Rot. Bonds3

About 2-bromo-5-[4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole

2-bromo-5-[4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole (PubChem CID 66798025) has the molecular formula C54H39BrN2 and a molecular weight of 795.82 g/mol. Its IUPAC name is 2-bromo-5-[4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole.

Molecular Properties

Compound Name2-bromo-5-[4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
PubChem CID66798025
Molecular FormulaC54H39BrN2
Molecular Weight795.82 g/mol
Exact Mass794.23
IUPAC Name2-bromo-5-[4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc(-c5ccc(-n6c7ccc(Br)cc7c7cc8c(cc76)C(C)(C)c6ccccc6-8)cc5)cc4)c3cc21
InChIInChI=1S/C54H39BrN2/c1-53(2)45-14-8-5-11-37(45)40-28-43-39-13-7-10-16-49(39)56(51(43)30-47(40)53)35-22-17-32(18-23-35)33-19-24-36(25-20-33)57-50-26-21-34(55)27-42(50)44-29-41-38-12-6-9-15-46(38)54(3,4)48(41)31-52(44)57/h5-31H,1-4H3
InChIKeyIBVQCOJBPUOKAP-UHFFFAOYSA-N
XLogP14.92
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.82
LogP ≤ 514.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole?
The IUPAC name of 2-bromo-5-[4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole (CID 66798025) is 2-bromo-5-[4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole.
What is the SMILES notation for 2-bromo-5-[4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole?
The canonical SMILES for 2-bromo-5-[4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc(-c5ccc(-n6c7ccc(Br)cc7c7cc8c(cc76)C(C)(C)c6ccccc6-8)cc5)cc4)c3cc21.
What is the InChIKey of 2-bromo-5-[4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole?
The InChIKey is IBVQCOJBPUOKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39BrN2/c1-53(2)45-14-8-5-11-37(45)40-28-43-39-13-7-10-16-49(39)56(51(43)30-47(40)53)35-22-17-32(18-23-35)33-19-24-36(25-20-33)57-50-26-21-34(55)27-42(50)44-29-41-38-12-6-9-15-46(38)54(3,4)48(41)31-52(44)57/h5-31H,1-4H3.
What are the key properties of 2-bromo-5-[4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole?
2-bromo-5-[4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole has a molecular weight of 795.82 g/mol, XLogP of 14.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole is sourced from PubChem (CID 66798025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).