14,14-bis(3-bromophenyl)-9,9-dimethyl-18,20-dioxahexacyclo[11.10.0.02,10.03,8.015,23.017,21]tricosa-1(13),2(10),3,5,7,11,15,17(21),22-nonaene

C35H24Br2O2 — CID 164755267

IUPAC14,14-bis(3-bromophenyl)-9,9-dimethyl-18,20-dioxahexacyclo[11.10.0.02,10.03,8.015,23.017,21]tricosa-1(13),2(10),3,5,7,11,15,17(21),22-nonaene
SMILESCC1(C)c2ccccc2-c2c1ccc1c2-c2cc3c(cc2C1(c1cccc(Br)c1)c1cccc(Br)c1)OCO3
InChIInChI=1S/C35H24Br2O2/c1-34(2)26-12-4-3-11-24(26)32-27(34)13-14-28-33(32)25-17-30-31(39-19-38-30)18-29(25)35(28,20-7-5-9-22(36)15-20)21-8-6-10-23(37)16-21/h3-18H,19H2,1-2H3
InChIKeyPISPHLPVOPRFQU-UHFFFAOYSA-N
MW636.38 g/mol
LogP9.61
Rot. Bonds2

About 14,14-bis(3-bromophenyl)-9,9-dimethyl-18,20-dioxahexacyclo[11.10.0.02,10.03,8.015,23.017,21]tricosa-1(13),2(10),3,5,7,11,15,17(21),22-nonaene

14,14-bis(3-bromophenyl)-9,9-dimethyl-18,20-dioxahexacyclo[11.10.0.02,10.03,8.015,23.017,21]tricosa-1(13),2(10),3,5,7,11,15,17(21),22-nonaene (PubChem CID 164755267) has the molecular formula C35H24Br2O2 and a molecular weight of 636.38 g/mol. Its IUPAC name is 14,14-bis(3-bromophenyl)-9,9-dimethyl-18,20-dioxahexacyclo[11.10.0.02,10.03,8.015,23.017,21]tricosa-1(13),2(10),3,5,7,11,15,17(21),22-nonaene.

Molecular Properties

Compound Name14,14-bis(3-bromophenyl)-9,9-dimethyl-18,20-dioxahexacyclo[11.10.0.02,10.03,8.015,23.017,21]tricosa-1(13),2(10),3,5,7,11,15,17(21),22-nonaene
PubChem CID164755267
Molecular FormulaC35H24Br2O2
Molecular Weight636.38 g/mol
Exact Mass634.01
IUPAC Name14,14-bis(3-bromophenyl)-9,9-dimethyl-18,20-dioxahexacyclo[11.10.0.02,10.03,8.015,23.017,21]tricosa-1(13),2(10),3,5,7,11,15,17(21),22-nonaene
SMILESCC1(C)c2ccccc2-c2c1ccc1c2-c2cc3c(cc2C1(c1cccc(Br)c1)c1cccc(Br)c1)OCO3
InChIInChI=1S/C35H24Br2O2/c1-34(2)26-12-4-3-11-24(26)32-27(34)13-14-28-33(32)25-17-30-31(39-19-38-30)18-29(25)35(28,20-7-5-9-22(36)15-20)21-8-6-10-23(37)16-21/h3-18H,19H2,1-2H3
InChIKeyPISPHLPVOPRFQU-UHFFFAOYSA-N
XLogP9.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.38
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 14,14-bis(3-bromophenyl)-9,9-dimethyl-18,20-dioxahexacyclo[11.10.0.02,10.03,8.015,23.017,21]tricosa-1(13),2(10),3,5,7,11,15,17(21),22-nonaene with MolForge

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Related Compounds

14,14-bis[3-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethyl-18,20-dioxahexacyclo[11.10.0.02,10.03,8.015,23.017,21]tricosa-1(13),2(10),3,5,7,11,15,17(21),22-nonaene
CID 164755367
9,9-bis(3-bromophenyl)-5-(3-phenylphenyl)indeno[1,2-f][1,3]benzodioxole
CID 155009263
9,9-bis[3,5-bis(9,9-dimethylfluoren-4-yl)phenyl]-5-(3-phenylphenyl)indeno[1,2-f][1,3]benzodioxole
CID 164755577
9,9-bis(3,5-dibromophenyl)-5-phenylindeno[1,2-f][1,3]benzodioxole
CID 164755597
26'-tert-butyl-4',20'-bis(4-tert-butylphenyl)-9,9,29',29'-tetramethylspiro[18,20-dioxahexacyclo[11.10.0.02,10.03,8.015,23.017,21]tricosa-1(13),2(10),3,5,7,11,15,17(21),22-nonaene-14,12'-heptacyclo[28.2.2.12,6.17,11.113,17.118,22.023,28]octatriaconta-1(32),2,4,6(38),7(37),8,10,13,15,17(36),18(35),19,21,23(28),24,26,30,33-octadecaene]
CID 167048761
9,9-bis[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5-(3-phenylphenyl)indeno[1,2-f][1,3]benzodioxole;9,9-bis[3-(9,9-dimethylfluoren-4-yl)phenyl]-5-(3-phenylphenyl)indeno[1,2-f][1,3]benzodioxole;9,9-bis[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-5-(3-phenylphenyl)indeno[1,2-f][1,3]benzodioxole;5-(3-phenylphenyl)-9,9-bis[3-(3-phenylphenyl)phenyl]indeno[1,2-f][1,3]benzodioxole
CID 164977187
9,9-bis(3,5-dibromophenyl)-5-(2-phenylphenyl)indeno[1,2-f][1,3]benzodioxole
CID 164755562
2-bromo-9,9-bis(9,9-dimethylfluoren-2-yl)fluorene
CID 118245876
9,9-bis(3-bromophenyl)-5-(2-methylphenyl)-2-phenylfluorene
CID 164755389
14,14-bis[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-9,18,20-trioxahexacyclo[11.10.0.02,10.03,8.015,23.017,21]tricosa-1(13),2(10),3,5,7,11,15,17(21),22-nonaene
CID 164755608
9,9-bis[3,5-bis[3-(3,5-diphenylphenyl)phenyl]phenyl]-5,14,14-trimethylpentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 164755351
4-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluorene
CID 166563569

Frequently Asked Questions

What is the IUPAC name of 14,14-bis(3-bromophenyl)-9,9-dimethyl-18,20-dioxahexacyclo[11.10.0.02,10.03,8.015,23.017,21]tricosa-1(13),2(10),3,5,7,11,15,17(21),22-nonaene?
The IUPAC name of 14,14-bis(3-bromophenyl)-9,9-dimethyl-18,20-dioxahexacyclo[11.10.0.02,10.03,8.015,23.017,21]tricosa-1(13),2(10),3,5,7,11,15,17(21),22-nonaene (CID 164755267) is 14,14-bis(3-bromophenyl)-9,9-dimethyl-18,20-dioxahexacyclo[11.10.0.02,10.03,8.015,23.017,21]tricosa-1(13),2(10),3,5,7,11,15,17(21),22-nonaene.
What is the SMILES notation for 14,14-bis(3-bromophenyl)-9,9-dimethyl-18,20-dioxahexacyclo[11.10.0.02,10.03,8.015,23.017,21]tricosa-1(13),2(10),3,5,7,11,15,17(21),22-nonaene?
The canonical SMILES for 14,14-bis(3-bromophenyl)-9,9-dimethyl-18,20-dioxahexacyclo[11.10.0.02,10.03,8.015,23.017,21]tricosa-1(13),2(10),3,5,7,11,15,17(21),22-nonaene is CC1(C)c2ccccc2-c2c1ccc1c2-c2cc3c(cc2C1(c1cccc(Br)c1)c1cccc(Br)c1)OCO3.
What is the InChIKey of 14,14-bis(3-bromophenyl)-9,9-dimethyl-18,20-dioxahexacyclo[11.10.0.02,10.03,8.015,23.017,21]tricosa-1(13),2(10),3,5,7,11,15,17(21),22-nonaene?
The InChIKey is PISPHLPVOPRFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24Br2O2/c1-34(2)26-12-4-3-11-24(26)32-27(34)13-14-28-33(32)25-17-30-31(39-19-38-30)18-29(25)35(28,20-7-5-9-22(36)15-20)21-8-6-10-23(37)16-21/h3-18H,19H2,1-2H3.
What are the key properties of 14,14-bis(3-bromophenyl)-9,9-dimethyl-18,20-dioxahexacyclo[11.10.0.02,10.03,8.015,23.017,21]tricosa-1(13),2(10),3,5,7,11,15,17(21),22-nonaene?
14,14-bis(3-bromophenyl)-9,9-dimethyl-18,20-dioxahexacyclo[11.10.0.02,10.03,8.015,23.017,21]tricosa-1(13),2(10),3,5,7,11,15,17(21),22-nonaene has a molecular weight of 636.38 g/mol, XLogP of 9.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-bis(3-bromophenyl)-9,9-dimethyl-18,20-dioxahexacyclo[11.10.0.02,10.03,8.015,23.017,21]tricosa-1(13),2(10),3,5,7,11,15,17(21),22-nonaene is sourced from PubChem (CID 164755267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).