2,7-dibromo-9,10-bis(4-tert-butylphenyl)phenanthrene-9,10-diol;2,7-dibromo-10,10-bis(4-tert-butylphenyl)phenanthren-9-one

C68H66Br4O3 — CID 159551451

IUPAC2,7-dibromo-9,10-bis(4-tert-butylphenyl)phenanthrene-9,10-diol;2,7-dibromo-10,10-bis(4-tert-butylphenyl)phenanthren-9-one
SMILESCC(C)(C)c1ccc(C2(O)c3cc(Br)ccc3-c3ccc(Br)cc3C2(O)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc(C2(c3ccc(C(C)(C)C)cc3)C(=O)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1
InChIInChI=1S/C34H34Br2O2.C34H32Br2O/c1-31(2,3)21-7-11-23(12-8-21)33(37)29-19-25(35)15-17-27(29)28-18-16-26(36)20-30(28)34(33,38)24-13-9-22(10-14-24)32(4,5)6;1-32(2,3)21-7-11-23(12-8-21)34(24-13-9-22(10-14-24)33(4,5)6)30-20-26(36)16-18-28(30)27-17-15-25(35)19-29(27)31(34)37/h7-20,37-38H,1-6H3;7-20H,1-6H3
InChIKeyMFLDUKFWWWUNOE-UHFFFAOYSA-N
MW1250.89 g/mol
LogP18.96
Rot. Bonds4

About 2,7-dibromo-9,10-bis(4-tert-butylphenyl)phenanthrene-9,10-diol;2,7-dibromo-10,10-bis(4-tert-butylphenyl)phenanthren-9-one

2,7-dibromo-9,10-bis(4-tert-butylphenyl)phenanthrene-9,10-diol;2,7-dibromo-10,10-bis(4-tert-butylphenyl)phenanthren-9-one (PubChem CID 159551451) has the molecular formula C68H66Br4O3 and a molecular weight of 1250.89 g/mol. Its IUPAC name is 2,7-dibromo-9,10-bis(4-tert-butylphenyl)phenanthrene-9,10-diol;2,7-dibromo-10,10-bis(4-tert-butylphenyl)phenanthren-9-one.

Molecular Properties

Compound Name2,7-dibromo-9,10-bis(4-tert-butylphenyl)phenanthrene-9,10-diol;2,7-dibromo-10,10-bis(4-tert-butylphenyl)phenanthren-9-one
PubChem CID159551451
Molecular FormulaC68H66Br4O3
Molecular Weight1250.89 g/mol
Exact Mass1246.17
IUPAC Name2,7-dibromo-9,10-bis(4-tert-butylphenyl)phenanthrene-9,10-diol;2,7-dibromo-10,10-bis(4-tert-butylphenyl)phenanthren-9-one
SMILESCC(C)(C)c1ccc(C2(O)c3cc(Br)ccc3-c3ccc(Br)cc3C2(O)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc(C2(c3ccc(C(C)(C)C)cc3)C(=O)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1
InChIInChI=1S/C34H34Br2O2.C34H32Br2O/c1-31(2,3)21-7-11-23(12-8-21)33(37)29-19-25(35)15-17-27(29)28-18-16-26(36)20-30(28)34(33,38)24-13-9-22(10-14-24)32(4,5)6;1-32(2,3)21-7-11-23(12-8-21)34(24-13-9-22(10-14-24)33(4,5)6)30-20-26(36)16-18-28(30)27-17-15-25(35)19-29(27)31(34)37/h7-20,37-38H,1-6H3;7-20H,1-6H3
InChIKeyMFLDUKFWWWUNOE-UHFFFAOYSA-N
XLogP18.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001250.89
LogP ≤ 518.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,7-dibromo-9,10-bis(4-tert-butylphenyl)phenanthrene-9,10-diol;2,7-dibromo-10,10-bis(4-tert-butylphenyl)phenanthren-9-one with MolForge

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Related Compounds

CID 88907804
CID 88907804
2,8-dibromo-6,6-bis(4-tert-butylphenyl)-12,12-bis(4,4,4-trifluorobutyl)indeno[1,2-b]fluorene
CID 88552422
4-[2,7-dibromo-9-(3,5-dimethylphenyl)fluoren-9-yl]phenol
CID 174433449
2-[12-[2-[bis(trifluoromethyl)amino]ethyl]-2,8-dibromo-6,6-bis(4-tert-butylphenyl)indeno[1,2-b]fluoren-12-yl]-N,N-bis(trifluoromethyl)ethanamine
CID 88552420
CID 88915068
CID 88915068
9-(4-tert-butylphenyl)-2,7-dimethyl-9-(4-methylphenyl)fluorene
CID 58371098
8-bromo-6,6-bis(4-tert-butylphenyl)-3-methylbenzo[c]chromene
CID 59449412
4-[2,7-dibromo-9-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)fluoren-9-yl]phenol
CID 147865744
CID 123344252
CID 123344252
2-bromo-7-tert-butylspiro[fluorene-9,9'-thioxanthene]
CID 170180910
3-bromo-9,10-bis(4-methylphenyl)phenanthrene-9,10-diol
CID 142739230
4-(2-bromo-9-phenylfluoren-9-yl)phenol
CID 146438862

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-9,10-bis(4-tert-butylphenyl)phenanthrene-9,10-diol;2,7-dibromo-10,10-bis(4-tert-butylphenyl)phenanthren-9-one?
The IUPAC name of 2,7-dibromo-9,10-bis(4-tert-butylphenyl)phenanthrene-9,10-diol;2,7-dibromo-10,10-bis(4-tert-butylphenyl)phenanthren-9-one (CID 159551451) is 2,7-dibromo-9,10-bis(4-tert-butylphenyl)phenanthrene-9,10-diol;2,7-dibromo-10,10-bis(4-tert-butylphenyl)phenanthren-9-one.
What is the SMILES notation for 2,7-dibromo-9,10-bis(4-tert-butylphenyl)phenanthrene-9,10-diol;2,7-dibromo-10,10-bis(4-tert-butylphenyl)phenanthren-9-one?
The canonical SMILES for 2,7-dibromo-9,10-bis(4-tert-butylphenyl)phenanthrene-9,10-diol;2,7-dibromo-10,10-bis(4-tert-butylphenyl)phenanthren-9-one is CC(C)(C)c1ccc(C2(O)c3cc(Br)ccc3-c3ccc(Br)cc3C2(O)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc(C2(c3ccc(C(C)(C)C)cc3)C(=O)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1.
What is the InChIKey of 2,7-dibromo-9,10-bis(4-tert-butylphenyl)phenanthrene-9,10-diol;2,7-dibromo-10,10-bis(4-tert-butylphenyl)phenanthren-9-one?
The InChIKey is MFLDUKFWWWUNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34Br2O2.C34H32Br2O/c1-31(2,3)21-7-11-23(12-8-21)33(37)29-19-25(35)15-17-27(29)28-18-16-26(36)20-30(28)34(33,38)24-13-9-22(10-14-24)32(4,5)6;1-32(2,3)21-7-11-23(12-8-21)34(24-13-9-22(10-14-24)33(4,5)6)30-20-26(36)16-18-28(30)27-17-15-25(35)19-29(27)31(34)37/h7-20,37-38H,1-6H3;7-20H,1-6H3.
What are the key properties of 2,7-dibromo-9,10-bis(4-tert-butylphenyl)phenanthrene-9,10-diol;2,7-dibromo-10,10-bis(4-tert-butylphenyl)phenanthren-9-one?
2,7-dibromo-9,10-bis(4-tert-butylphenyl)phenanthrene-9,10-diol;2,7-dibromo-10,10-bis(4-tert-butylphenyl)phenanthren-9-one has a molecular weight of 1250.89 g/mol, XLogP of 18.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-9,10-bis(4-tert-butylphenyl)phenanthrene-9,10-diol;2,7-dibromo-10,10-bis(4-tert-butylphenyl)phenanthren-9-one is sourced from PubChem (CID 159551451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).