dipropyl (Z)-2-(2-bromophenyl)-3-[12-[(Z)-3-(2-bromophenyl)-1,4-dioxo-1,4-dipropoxybut-2-en-2-yl]chrysen-6-yl]but-2-enedioate

C50H46Br2O8 — CID 122213996

IUPACdipropyl (Z)-2-(2-bromophenyl)-3-[12-[(Z)-3-(2-bromophenyl)-1,4-dioxo-1,4-dipropoxybut-2-en-2-yl]chrysen-6-yl]but-2-enedioate
SMILESCCCOC(=O)/C(=C(\C(=O)OCCC)c1cc2c3ccccc3c(/C(C(=O)OCCC)=C(/C(=O)OCCC)c3ccccc3Br)cc2c2ccccc12)c1ccccc1Br
InChIInChI=1S/C50H46Br2O8/c1-5-25-57-47(53)43(35-21-13-15-23-41(35)51)45(49(55)59-27-7-3)39-29-37-32-18-10-12-20-34(32)40(30-38(37)31-17-9-11-19-33(31)39)46(50(56)60-28-8-4)44(48(54)58-26-6-2)36-22-14-16-24-42(36)52/h9-24,29-30H,5-8,25-28H2,1-4H3/b45-43-,46-44-
InChIKeyGYPSYBIXCBVXNW-ZRNPZBRYSA-N
MW934.72 g/mol
LogP12.31
Rot. Bonds16

About dipropyl (Z)-2-(2-bromophenyl)-3-[12-[(Z)-3-(2-bromophenyl)-1,4-dioxo-1,4-dipropoxybut-2-en-2-yl]chrysen-6-yl]but-2-enedioate

dipropyl (Z)-2-(2-bromophenyl)-3-[12-[(Z)-3-(2-bromophenyl)-1,4-dioxo-1,4-dipropoxybut-2-en-2-yl]chrysen-6-yl]but-2-enedioate (PubChem CID 122213996) has the molecular formula C50H46Br2O8 and a molecular weight of 934.72 g/mol. Its IUPAC name is dipropyl (Z)-2-(2-bromophenyl)-3-[12-[(Z)-3-(2-bromophenyl)-1,4-dioxo-1,4-dipropoxybut-2-en-2-yl]chrysen-6-yl]but-2-enedioate.

Molecular Properties

Compound Namedipropyl (Z)-2-(2-bromophenyl)-3-[12-[(Z)-3-(2-bromophenyl)-1,4-dioxo-1,4-dipropoxybut-2-en-2-yl]chrysen-6-yl]but-2-enedioate
PubChem CID122213996
Molecular FormulaC50H46Br2O8
Molecular Weight934.72 g/mol
Exact Mass932.16
IUPAC Namedipropyl (Z)-2-(2-bromophenyl)-3-[12-[(Z)-3-(2-bromophenyl)-1,4-dioxo-1,4-dipropoxybut-2-en-2-yl]chrysen-6-yl]but-2-enedioate
SMILESCCCOC(=O)/C(=C(\C(=O)OCCC)c1cc2c3ccccc3c(/C(C(=O)OCCC)=C(/C(=O)OCCC)c3ccccc3Br)cc2c2ccccc12)c1ccccc1Br
InChIInChI=1S/C50H46Br2O8/c1-5-25-57-47(53)43(35-21-13-15-23-41(35)51)45(49(55)59-27-7-3)39-29-37-32-18-10-12-20-34(32)40(30-38(37)31-17-9-11-19-33(31)39)46(50(56)60-28-8-4)44(48(54)58-26-6-2)36-22-14-16-24-42(36)52/h9-24,29-30H,5-8,25-28H2,1-4H3/b45-43-,46-44-
InChIKeyGYPSYBIXCBVXNW-ZRNPZBRYSA-N
XLogP12.31
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.72
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipropyl (Z)-2-(2-bromophenyl)-3-[12-[(Z)-3-(2-bromophenyl)-1,4-dioxo-1,4-dipropoxybut-2-en-2-yl]chrysen-6-yl]but-2-enedioate?
The IUPAC name of dipropyl (Z)-2-(2-bromophenyl)-3-[12-[(Z)-3-(2-bromophenyl)-1,4-dioxo-1,4-dipropoxybut-2-en-2-yl]chrysen-6-yl]but-2-enedioate (CID 122213996) is dipropyl (Z)-2-(2-bromophenyl)-3-[12-[(Z)-3-(2-bromophenyl)-1,4-dioxo-1,4-dipropoxybut-2-en-2-yl]chrysen-6-yl]but-2-enedioate.
What is the SMILES notation for dipropyl (Z)-2-(2-bromophenyl)-3-[12-[(Z)-3-(2-bromophenyl)-1,4-dioxo-1,4-dipropoxybut-2-en-2-yl]chrysen-6-yl]but-2-enedioate?
The canonical SMILES for dipropyl (Z)-2-(2-bromophenyl)-3-[12-[(Z)-3-(2-bromophenyl)-1,4-dioxo-1,4-dipropoxybut-2-en-2-yl]chrysen-6-yl]but-2-enedioate is CCCOC(=O)/C(=C(\C(=O)OCCC)c1cc2c3ccccc3c(/C(C(=O)OCCC)=C(/C(=O)OCCC)c3ccccc3Br)cc2c2ccccc12)c1ccccc1Br.
What is the InChIKey of dipropyl (Z)-2-(2-bromophenyl)-3-[12-[(Z)-3-(2-bromophenyl)-1,4-dioxo-1,4-dipropoxybut-2-en-2-yl]chrysen-6-yl]but-2-enedioate?
The InChIKey is GYPSYBIXCBVXNW-ZRNPZBRYSA-N. The full InChI is InChI=1S/C50H46Br2O8/c1-5-25-57-47(53)43(35-21-13-15-23-41(35)51)45(49(55)59-27-7-3)39-29-37-32-18-10-12-20-34(32)40(30-38(37)31-17-9-11-19-33(31)39)46(50(56)60-28-8-4)44(48(54)58-26-6-2)36-22-14-16-24-42(36)52/h9-24,29-30H,5-8,25-28H2,1-4H3/b45-43-,46-44-.
What are the key properties of dipropyl (Z)-2-(2-bromophenyl)-3-[12-[(Z)-3-(2-bromophenyl)-1,4-dioxo-1,4-dipropoxybut-2-en-2-yl]chrysen-6-yl]but-2-enedioate?
dipropyl (Z)-2-(2-bromophenyl)-3-[12-[(Z)-3-(2-bromophenyl)-1,4-dioxo-1,4-dipropoxybut-2-en-2-yl]chrysen-6-yl]but-2-enedioate has a molecular weight of 934.72 g/mol, XLogP of 12.31, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl (Z)-2-(2-bromophenyl)-3-[12-[(Z)-3-(2-bromophenyl)-1,4-dioxo-1,4-dipropoxybut-2-en-2-yl]chrysen-6-yl]but-2-enedioate is sourced from PubChem (CID 122213996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).