2,7-dibromo-9,10-bis(4-tert-butylphenyl)-9,10-dimethoxyphenanthrene

C36H38Br2O2 — CID 59167256

IUPAC2,7-dibromo-9,10-bis(4-tert-butylphenyl)-9,10-dimethoxyphenanthrene
SMILESCOC1(c2ccc(C(C)(C)C)cc2)c2cc(Br)ccc2-c2ccc(Br)cc2C1(OC)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C36H38Br2O2/c1-33(2,3)23-9-13-25(14-10-23)35(39-7)31-21-27(37)17-19-29(31)30-20-18-28(38)22-32(30)36(35,40-8)26-15-11-24(12-16-26)34(4,5)6/h9-22H,1-8H3
InChIKeyDJSHZVPRRRTQMU-UHFFFAOYSA-N
MW662.51 g/mol
LogP10.27
Rot. Bonds4

About 2,7-dibromo-9,10-bis(4-tert-butylphenyl)-9,10-dimethoxyphenanthrene

2,7-dibromo-9,10-bis(4-tert-butylphenyl)-9,10-dimethoxyphenanthrene (PubChem CID 59167256) has the molecular formula C36H38Br2O2 and a molecular weight of 662.51 g/mol. Its IUPAC name is 2,7-dibromo-9,10-bis(4-tert-butylphenyl)-9,10-dimethoxyphenanthrene.

Molecular Properties

Compound Name2,7-dibromo-9,10-bis(4-tert-butylphenyl)-9,10-dimethoxyphenanthrene
PubChem CID59167256
Molecular FormulaC36H38Br2O2
Molecular Weight662.51 g/mol
Exact Mass660.12
IUPAC Name2,7-dibromo-9,10-bis(4-tert-butylphenyl)-9,10-dimethoxyphenanthrene
SMILESCOC1(c2ccc(C(C)(C)C)cc2)c2cc(Br)ccc2-c2ccc(Br)cc2C1(OC)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C36H38Br2O2/c1-33(2,3)23-9-13-25(14-10-23)35(39-7)31-21-27(37)17-19-29(31)30-20-18-28(38)22-32(30)36(35,40-8)26-15-11-24(12-16-26)34(4,5)6/h9-22H,1-8H3
InChIKeyDJSHZVPRRRTQMU-UHFFFAOYSA-N
XLogP10.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.51
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,4R)-1,4-bis(4-bromonaphthalen-1-yl)-1,4-dimethoxynaphthalene
CID 89989807
6-Bromo-2-naphthyl-4-vinylbenzyl ether
CID 129834494
2,6-Dibromo-9,10-bis(4-dodecylphenyl)anthracene-9,10-diol
CID 134940667
5,13,19,25-Tetrakis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaene
CID 134957061
Benzene;5,11,17,23-tetrabromo-2,8,14,20-tetrakis(4-tert-butylphenyl)-2,8,14,20-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
CID 139119124
2-[(4-Bromophenyl)-[4-[(4-bromophenyl)-methoxy-(2,4,6-trimethylphenyl)methyl]phenyl]-methoxymethyl]-1,3,5-trimethylbenzene
CID 146167530
3,6-Bis[4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]phenyl]-3,6-dimethoxycyclohexa-1,4-diene
CID 155930542
2,8-Dibromo-5-[4-bromo-3-(methoxymethyl)phenyl]-6,11,12-tris[3-(methoxymethyl)phenyl]tetracene
CID 10191426
2,6-Dibromo-9,10-bis(2-phenylphenyl)anthracene-9,10-diol
CID 20771540
2,7-Dibromo-9,10-dimethoxy-9,10-dimethylphenanthrene
CID 23150365
2,7-Dibromo-9,10-dimethoxy-9,10-dihydrophenanthrene
CID 23150368
CID 23150371
CID 23150371

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-9,10-bis(4-tert-butylphenyl)-9,10-dimethoxyphenanthrene?
The IUPAC name of 2,7-dibromo-9,10-bis(4-tert-butylphenyl)-9,10-dimethoxyphenanthrene (CID 59167256) is 2,7-dibromo-9,10-bis(4-tert-butylphenyl)-9,10-dimethoxyphenanthrene.
What is the SMILES notation for 2,7-dibromo-9,10-bis(4-tert-butylphenyl)-9,10-dimethoxyphenanthrene?
The canonical SMILES for 2,7-dibromo-9,10-bis(4-tert-butylphenyl)-9,10-dimethoxyphenanthrene is COC1(c2ccc(C(C)(C)C)cc2)c2cc(Br)ccc2-c2ccc(Br)cc2C1(OC)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2,7-dibromo-9,10-bis(4-tert-butylphenyl)-9,10-dimethoxyphenanthrene?
The InChIKey is DJSHZVPRRRTQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38Br2O2/c1-33(2,3)23-9-13-25(14-10-23)35(39-7)31-21-27(37)17-19-29(31)30-20-18-28(38)22-32(30)36(35,40-8)26-15-11-24(12-16-26)34(4,5)6/h9-22H,1-8H3.
What are the key properties of 2,7-dibromo-9,10-bis(4-tert-butylphenyl)-9,10-dimethoxyphenanthrene?
2,7-dibromo-9,10-bis(4-tert-butylphenyl)-9,10-dimethoxyphenanthrene has a molecular weight of 662.51 g/mol, XLogP of 10.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-9,10-bis(4-tert-butylphenyl)-9,10-dimethoxyphenanthrene is sourced from PubChem (CID 59167256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).