7-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol

C47H35BrO2 — CID 58175381

IUPAC7-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol
SMILESCC1(C)c2cc(Br)ccc2-c2cc3c(cc21)C(O)(c1ccc(-c2ccccc2)cc1)c1ccccc1C3(O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C47H35BrO2/c1-45(2)41-27-36(48)25-26-37(41)38-28-43-44(29-42(38)45)47(50,35-23-19-33(20-24-35)31-13-7-4-8-14-31)40-16-10-9-15-39(40)46(43,49)34-21-17-32(18-22-34)30-11-5-3-6-12-30/h3-29,49-50H,1-2H3
InChIKeyKGBIYQUBYUMNFE-UHFFFAOYSA-N
MW711.70 g/mol
LogP10.97
Rot. Bonds4

About 7-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol

7-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol (PubChem CID 58175381) has the molecular formula C47H35BrO2 and a molecular weight of 711.70 g/mol. Its IUPAC name is 7-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol.

Molecular Properties

Compound Name7-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol
PubChem CID58175381
Molecular FormulaC47H35BrO2
Molecular Weight711.70 g/mol
Exact Mass710.18
IUPAC Name7-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol
SMILESCC1(C)c2cc(Br)ccc2-c2cc3c(cc21)C(O)(c1ccc(-c2ccccc2)cc1)c1ccccc1C3(O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C47H35BrO2/c1-45(2)41-27-36(48)25-26-37(41)38-28-43-44(29-42(38)45)47(50,35-23-19-33(20-24-35)31-13-7-4-8-14-31)40-16-10-9-15-39(40)46(43,49)34-21-17-32(18-22-34)30-11-5-3-6-12-30/h3-29,49-50H,1-2H3
InChIKeyKGBIYQUBYUMNFE-UHFFFAOYSA-N
XLogP10.97
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.70
LogP ≤ 510.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 7-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol with MolForge

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Related Compounds

17-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-14,21-diol
CID 67386572
7-bromo-14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol
CID 58175542
2-bromo-6,6,12,12-tetramethyl-8-(2-phenylphenyl)indeno[1,2-b]fluorene
CID 86722507
2-bromo-9,10-bis(4-methylphenyl)anthracene-9,10-diol
CID 122205730
2-bromo-7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 58939597
3-bromo-10,10-dimethyl-9-(2-phenylphenyl)anthracen-9-ol
CID 142567776
2,7-dibromo-9-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-9-ol
CID 122388776
2-bromo-9,9-bis(9,9-dimethylfluoren-2-yl)fluorene
CID 118245876
2-bromo-9,9-dimethyl-7-(4-naphthalen-2-ylphenyl)fluorene
CID 66667960
2-bromo-6,6,12,12-tetramethylindeno[1,2-b]fluorene;N,4-diphenylaniline;6,6,12,12-tetramethyl-N-phenyl-N-(4-phenylphenyl)indeno[1,2-b]fluoren-2-amine
CID 158074097
17-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 58175387
2-(7-bromo-9,9-dimethylfluoren-2-yl)triphenylene
CID 171571856

Frequently Asked Questions

What is the IUPAC name of 7-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol?
The IUPAC name of 7-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol (CID 58175381) is 7-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol.
What is the SMILES notation for 7-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol?
The canonical SMILES for 7-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol is CC1(C)c2cc(Br)ccc2-c2cc3c(cc21)C(O)(c1ccc(-c2ccccc2)cc1)c1ccccc1C3(O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 7-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol?
The InChIKey is KGBIYQUBYUMNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35BrO2/c1-45(2)41-27-36(48)25-26-37(41)38-28-43-44(29-42(38)45)47(50,35-23-19-33(20-24-35)31-13-7-4-8-14-31)40-16-10-9-15-39(40)46(43,49)34-21-17-32(18-22-34)30-11-5-3-6-12-30/h3-29,49-50H,1-2H3.
What are the key properties of 7-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol?
7-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol has a molecular weight of 711.70 g/mol, XLogP of 10.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol is sourced from PubChem (CID 58175381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).