acetic acid;3-bromo-9-(2-naphthalen-2-ylphenyl)fluoren-9-ol;3'-bromospiro[benzo[b]fluorene-11,9'-fluorene];hydrochloride

C60H41Br2ClO3 — CID 160780505

IUPACacetic acid;3-bromo-9-(2-naphthalen-2-ylphenyl)fluoren-9-ol;3'-bromospiro[benzo[b]fluorene-11,9'-fluorene];hydrochloride
SMILESBrc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc3ccccc3cc21.CC(=O)O.Cl.OC1(c2ccccc2-c2ccc3ccccc3c2)c2ccccc2-c2cc(Br)ccc21
InChIInChI=1S/C29H19BrO.C29H17Br.C2H4O2.ClH/c30-22-15-16-28-25(18-22)24-10-4-6-12-27(24)29(28,31)26-11-5-3-9-23(26)21-14-13-19-7-1-2-8-20(19)17-21;30-20-13-14-27-24(17-20)22-10-4-6-12-26(22)29(27)25-11-5-3-9-21(25)23-15-18-7-1-2-8-19(18)16-28(23)29;1-2(3)4;/h1-18,31H;1-17H;1H3,(H,3,4);1H
InChIKeyRVMQRCMOMMCCKX-UHFFFAOYSA-N
MW1005.25 g/mol
LogP15.99
Rot. Bonds2

About acetic acid;3-bromo-9-(2-naphthalen-2-ylphenyl)fluoren-9-ol;3'-bromospiro[benzo[b]fluorene-11,9'-fluorene];hydrochloride

acetic acid;3-bromo-9-(2-naphthalen-2-ylphenyl)fluoren-9-ol;3'-bromospiro[benzo[b]fluorene-11,9'-fluorene];hydrochloride (PubChem CID 160780505) has the molecular formula C60H41Br2ClO3 and a molecular weight of 1005.25 g/mol. Its IUPAC name is acetic acid;3-bromo-9-(2-naphthalen-2-ylphenyl)fluoren-9-ol;3'-bromospiro[benzo[b]fluorene-11,9'-fluorene];hydrochloride.

Molecular Properties

Compound Nameacetic acid;3-bromo-9-(2-naphthalen-2-ylphenyl)fluoren-9-ol;3'-bromospiro[benzo[b]fluorene-11,9'-fluorene];hydrochloride
PubChem CID160780505
Molecular FormulaC60H41Br2ClO3
Molecular Weight1005.25 g/mol
Exact Mass1002.11
IUPAC Nameacetic acid;3-bromo-9-(2-naphthalen-2-ylphenyl)fluoren-9-ol;3'-bromospiro[benzo[b]fluorene-11,9'-fluorene];hydrochloride
SMILESBrc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc3ccccc3cc21.CC(=O)O.Cl.OC1(c2ccccc2-c2ccc3ccccc3c2)c2ccccc2-c2cc(Br)ccc21
InChIInChI=1S/C29H19BrO.C29H17Br.C2H4O2.ClH/c30-22-15-16-28-25(18-22)24-10-4-6-12-27(24)29(28,31)26-11-5-3-9-23(26)21-14-13-19-7-1-2-8-20(19)17-21;30-20-13-14-27-24(17-20)22-10-4-6-12-26(22)29(27)25-11-5-3-9-21(25)23-15-18-7-1-2-8-19(18)16-28(23)29;1-2(3)4;/h1-18,31H;1-17H;1H3,(H,3,4);1H
InChIKeyRVMQRCMOMMCCKX-UHFFFAOYSA-N
XLogP15.99
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.25
LogP ≤ 515.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-Bromo-9-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]fluoren-9-ol
CID 23531514
[2-[7-[2-[Bis(4-tert-butylphenyl)-hydroxymethyl]-4-bromophenyl]-9,9-dioctylfluoren-2-yl]-5-bromophenyl]-bis(4-tert-butylphenyl)methanol
CID 57847740
9-bromo-13,13-dimethyl-6,11-di(naphthalen-2-yl)-11,13-dihydro-6H-indeno[1,2-b]anthracene-6,11-diol
CID 58175336
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
17-Bromo-14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[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 58175439
7-Bromo-14,21-di(fluoranthen-3-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 58175450
2-Bromo-13,13-dimethyl-6,11-di(naphthalen-2-yl)-11,13-dihydro-6H-indeno[1,2-b]anthracene-6,11-diol
CID 58175487
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
[5-Bromo-2-(7-bromo-9,9-dioctylfluoren-2-yl)phenyl]-diphenylmethanol
CID 58607557
2,6-Dibromo-9,10-bis(9,9-diphenylfluoren-2-yl)anthracene-9,10-diol
CID 59136648
9-(4-Bromophenyl)-2,7-dinaphthalen-2-ylfluoren-9-ol
CID 59245498
3,10-Dibromo-15-phenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-15-ol
CID 59431093

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-bromo-9-(2-naphthalen-2-ylphenyl)fluoren-9-ol;3'-bromospiro[benzo[b]fluorene-11,9'-fluorene];hydrochloride?
The IUPAC name of acetic acid;3-bromo-9-(2-naphthalen-2-ylphenyl)fluoren-9-ol;3'-bromospiro[benzo[b]fluorene-11,9'-fluorene];hydrochloride (CID 160780505) is acetic acid;3-bromo-9-(2-naphthalen-2-ylphenyl)fluoren-9-ol;3'-bromospiro[benzo[b]fluorene-11,9'-fluorene];hydrochloride.
What is the SMILES notation for acetic acid;3-bromo-9-(2-naphthalen-2-ylphenyl)fluoren-9-ol;3'-bromospiro[benzo[b]fluorene-11,9'-fluorene];hydrochloride?
The canonical SMILES for acetic acid;3-bromo-9-(2-naphthalen-2-ylphenyl)fluoren-9-ol;3'-bromospiro[benzo[b]fluorene-11,9'-fluorene];hydrochloride is Brc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc3ccccc3cc21.CC(=O)O.Cl.OC1(c2ccccc2-c2ccc3ccccc3c2)c2ccccc2-c2cc(Br)ccc21.
What is the InChIKey of acetic acid;3-bromo-9-(2-naphthalen-2-ylphenyl)fluoren-9-ol;3'-bromospiro[benzo[b]fluorene-11,9'-fluorene];hydrochloride?
The InChIKey is RVMQRCMOMMCCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19BrO.C29H17Br.C2H4O2.ClH/c30-22-15-16-28-25(18-22)24-10-4-6-12-27(24)29(28,31)26-11-5-3-9-23(26)21-14-13-19-7-1-2-8-20(19)17-21;30-20-13-14-27-24(17-20)22-10-4-6-12-26(22)29(27)25-11-5-3-9-21(25)23-15-18-7-1-2-8-19(18)16-28(23)29;1-2(3)4;/h1-18,31H;1-17H;1H3,(H,3,4);1H.
What are the key properties of acetic acid;3-bromo-9-(2-naphthalen-2-ylphenyl)fluoren-9-ol;3'-bromospiro[benzo[b]fluorene-11,9'-fluorene];hydrochloride?
acetic acid;3-bromo-9-(2-naphthalen-2-ylphenyl)fluoren-9-ol;3'-bromospiro[benzo[b]fluorene-11,9'-fluorene];hydrochloride has a molecular weight of 1005.25 g/mol, XLogP of 15.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-bromo-9-(2-naphthalen-2-ylphenyl)fluoren-9-ol;3'-bromospiro[benzo[b]fluorene-11,9'-fluorene];hydrochloride is sourced from PubChem (CID 160780505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).