5-bromo-1-[[5-bromo-3-[4-(butoxymethyl)phenyl]-3-[4-(3-ethoxypropyl)phenyl]-1-methylcyclopenta[a]naphthalen-2-yl]methylidene]-3,3-bis[4-(butoxymethyl)phenyl]-2-methylidenecyclopenta[a]naphthalene

C73H76Br2O4 — CID 91305481

IUPAC5-bromo-1-[[5-bromo-3-[4-(butoxymethyl)phenyl]-3-[4-(3-ethoxypropyl)phenyl]-1-methylcyclopenta[a]naphthalen-2-yl]methylidene]-3,3-bis[4-(butoxymethyl)phenyl]-2-methylidenecyclopenta[a]naphthalene
SMILESC=C1C(=CC2=C(C)c3c(cc(Br)c4ccccc34)C2(c2ccc(CCCOCC)cc2)c2ccc(COCCCC)cc2)c2c(cc(Br)c3ccccc23)C1(c1ccc(COCCCC)cc1)c1ccc(COCCCC)cc1
InChIInChI=1S/C73H76Br2O4/c1-7-11-40-77-47-53-26-34-56(35-27-53)72(57-36-28-54(29-37-57)48-78-41-12-8-2)51(6)64(71-63-23-17-15-21-61(63)69(75)46-67(71)72)44-65-50(5)70-62-22-16-14-20-60(62)68(74)45-66(70)73(65,58-32-24-52(25-33-58)19-18-43-76-10-4)59-38-30-55(31-39-59)49-79-42-13-9-3/h14-17,20-39,44-46H,6-13,18-19,40-43,47-49H2,1-5H3
InChIKeyKYCYMEJCOBEOIH-UHFFFAOYSA-N
MW1177.21 g/mol
LogP19.55
Rot. Bonds25

About 5-bromo-1-[[5-bromo-3-[4-(butoxymethyl)phenyl]-3-[4-(3-ethoxypropyl)phenyl]-1-methylcyclopenta[a]naphthalen-2-yl]methylidene]-3,3-bis[4-(butoxymethyl)phenyl]-2-methylidenecyclopenta[a]naphthalene

5-bromo-1-[[5-bromo-3-[4-(butoxymethyl)phenyl]-3-[4-(3-ethoxypropyl)phenyl]-1-methylcyclopenta[a]naphthalen-2-yl]methylidene]-3,3-bis[4-(butoxymethyl)phenyl]-2-methylidenecyclopenta[a]naphthalene (PubChem CID 91305481) has the molecular formula C73H76Br2O4 and a molecular weight of 1177.21 g/mol. Its IUPAC name is 5-bromo-1-[[5-bromo-3-[4-(butoxymethyl)phenyl]-3-[4-(3-ethoxypropyl)phenyl]-1-methylcyclopenta[a]naphthalen-2-yl]methylidene]-3,3-bis[4-(butoxymethyl)phenyl]-2-methylidenecyclopenta[a]naphthalene.

Molecular Properties

Compound Name5-bromo-1-[[5-bromo-3-[4-(butoxymethyl)phenyl]-3-[4-(3-ethoxypropyl)phenyl]-1-methylcyclopenta[a]naphthalen-2-yl]methylidene]-3,3-bis[4-(butoxymethyl)phenyl]-2-methylidenecyclopenta[a]naphthalene
PubChem CID91305481
Molecular FormulaC73H76Br2O4
Molecular Weight1177.21 g/mol
Exact Mass1174.41
IUPAC Name5-bromo-1-[[5-bromo-3-[4-(butoxymethyl)phenyl]-3-[4-(3-ethoxypropyl)phenyl]-1-methylcyclopenta[a]naphthalen-2-yl]methylidene]-3,3-bis[4-(butoxymethyl)phenyl]-2-methylidenecyclopenta[a]naphthalene
SMILESC=C1C(=CC2=C(C)c3c(cc(Br)c4ccccc34)C2(c2ccc(CCCOCC)cc2)c2ccc(COCCCC)cc2)c2c(cc(Br)c3ccccc23)C1(c1ccc(COCCCC)cc1)c1ccc(COCCCC)cc1
InChIInChI=1S/C73H76Br2O4/c1-7-11-40-77-47-53-26-34-56(35-27-53)72(57-36-28-54(29-37-57)48-78-41-12-8-2)51(6)64(71-63-23-17-15-21-61(63)69(75)46-67(71)72)44-65-50(5)70-62-22-16-14-20-60(62)68(74)45-66(70)73(65,58-32-24-52(25-33-58)19-18-43-76-10-4)59-38-30-55(31-39-59)49-79-42-13-9-3/h14-17,20-39,44-46H,6-13,18-19,40-43,47-49H2,1-5H3
InChIKeyKYCYMEJCOBEOIH-UHFFFAOYSA-N
XLogP19.55
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001177.21
LogP ≤ 519.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-bromo-1-[[5-bromo-3-[4-(butoxymethyl)phenyl]-3-[4-(3-ethoxypropyl)phenyl]-1-methylcyclopenta[a]naphthalen-2-yl]methylidene]-3,3-bis[4-(butoxymethyl)phenyl]-2-methylidenecyclopenta[a]naphthalene with MolForge

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Related Compounds

(1S,4R)-1,4-bis(4-bromonaphthalen-1-yl)-1,4-dimethoxynaphthalene
CID 89989807
2,6-Dibromo-4,4-bis(4-((2-ethylhexyl)oxy)phenyl)-4h-cyclopenta[def]phenanthrene
CID 102028757
6-Bromo-2-naphthyl-4-vinylbenzyl ether
CID 129834494
4,5-Dibromo-2,7-di-tert-butyl-9,12-dihydro-9,12-epoxybenzo[e]pyrene
CID 154827484
(9R,28R)-4,5-bis(bromomethyl)-2,7,11,15,22,26-hexa-tert-butyl-9,17,20,28-hexahydro-9,28:17,20-diepoxyhexabenzononacene
CID 154827487
8,27-Dibromo-16,17,35,36-tetrakis(methoxymethyl)-9,28-bis(pent-1-ynyl)-15,18,34,37-tetrapropylnonacyclo[20.16.0.03,20.04,13.06,11.014,19.023,32.025,30.033,38]octatriaconta-1(22),2,4,6,8,10,12,14(19),15,17,20,23,25,27,29,31,33(38),34,36-nonadecaene
CID 162419212
2-Bromo-6-[(6-bromonaphthalen-2-yl)methoxymethyl]naphthalene
CID 170843154
2,8-Dibromo-5-[4-bromo-3-(methoxymethyl)phenyl]-6,11,12-tris[3-(methoxymethyl)phenyl]tetracene
CID 10191426
2-Bromo-9,9-bis(2-phenylmethoxyethyl)fluorene
CID 23151775
[2-[7-[2-[Bis(4-tert-butylphenyl)-hydroxymethyl]-4-bromophenyl]-9,9-dioctylfluoren-2-yl]-5-bromophenyl]-bis(4-tert-butylphenyl)methanol
CID 57847740
1-Bromo-3-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]propan-2-yl]anthracene
CID 57858483
1-Bromo-2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]propan-2-yl]anthracene
CID 57858496

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[[5-bromo-3-[4-(butoxymethyl)phenyl]-3-[4-(3-ethoxypropyl)phenyl]-1-methylcyclopenta[a]naphthalen-2-yl]methylidene]-3,3-bis[4-(butoxymethyl)phenyl]-2-methylidenecyclopenta[a]naphthalene?
The IUPAC name of 5-bromo-1-[[5-bromo-3-[4-(butoxymethyl)phenyl]-3-[4-(3-ethoxypropyl)phenyl]-1-methylcyclopenta[a]naphthalen-2-yl]methylidene]-3,3-bis[4-(butoxymethyl)phenyl]-2-methylidenecyclopenta[a]naphthalene (CID 91305481) is 5-bromo-1-[[5-bromo-3-[4-(butoxymethyl)phenyl]-3-[4-(3-ethoxypropyl)phenyl]-1-methylcyclopenta[a]naphthalen-2-yl]methylidene]-3,3-bis[4-(butoxymethyl)phenyl]-2-methylidenecyclopenta[a]naphthalene.
What is the SMILES notation for 5-bromo-1-[[5-bromo-3-[4-(butoxymethyl)phenyl]-3-[4-(3-ethoxypropyl)phenyl]-1-methylcyclopenta[a]naphthalen-2-yl]methylidene]-3,3-bis[4-(butoxymethyl)phenyl]-2-methylidenecyclopenta[a]naphthalene?
The canonical SMILES for 5-bromo-1-[[5-bromo-3-[4-(butoxymethyl)phenyl]-3-[4-(3-ethoxypropyl)phenyl]-1-methylcyclopenta[a]naphthalen-2-yl]methylidene]-3,3-bis[4-(butoxymethyl)phenyl]-2-methylidenecyclopenta[a]naphthalene is C=C1C(=CC2=C(C)c3c(cc(Br)c4ccccc34)C2(c2ccc(CCCOCC)cc2)c2ccc(COCCCC)cc2)c2c(cc(Br)c3ccccc23)C1(c1ccc(COCCCC)cc1)c1ccc(COCCCC)cc1.
What is the InChIKey of 5-bromo-1-[[5-bromo-3-[4-(butoxymethyl)phenyl]-3-[4-(3-ethoxypropyl)phenyl]-1-methylcyclopenta[a]naphthalen-2-yl]methylidene]-3,3-bis[4-(butoxymethyl)phenyl]-2-methylidenecyclopenta[a]naphthalene?
The InChIKey is KYCYMEJCOBEOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H76Br2O4/c1-7-11-40-77-47-53-26-34-56(35-27-53)72(57-36-28-54(29-37-57)48-78-41-12-8-2)51(6)64(71-63-23-17-15-21-61(63)69(75)46-67(71)72)44-65-50(5)70-62-22-16-14-20-60(62)68(74)45-66(70)73(65,58-32-24-52(25-33-58)19-18-43-76-10-4)59-38-30-55(31-39-59)49-79-42-13-9-3/h14-17,20-39,44-46H,6-13,18-19,40-43,47-49H2,1-5H3.
What are the key properties of 5-bromo-1-[[5-bromo-3-[4-(butoxymethyl)phenyl]-3-[4-(3-ethoxypropyl)phenyl]-1-methylcyclopenta[a]naphthalen-2-yl]methylidene]-3,3-bis[4-(butoxymethyl)phenyl]-2-methylidenecyclopenta[a]naphthalene?
5-bromo-1-[[5-bromo-3-[4-(butoxymethyl)phenyl]-3-[4-(3-ethoxypropyl)phenyl]-1-methylcyclopenta[a]naphthalen-2-yl]methylidene]-3,3-bis[4-(butoxymethyl)phenyl]-2-methylidenecyclopenta[a]naphthalene has a molecular weight of 1177.21 g/mol, XLogP of 19.55, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[[5-bromo-3-[4-(butoxymethyl)phenyl]-3-[4-(3-ethoxypropyl)phenyl]-1-methylcyclopenta[a]naphthalen-2-yl]methylidene]-3,3-bis[4-(butoxymethyl)phenyl]-2-methylidenecyclopenta[a]naphthalene is sourced from PubChem (CID 91305481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).