2,4-bis[(Z)-(2'-bromospiro[14-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-1(18),2,4,6,8,10,12(19),13(17)-octaene-16,9'-fluorene]-15-ylidene)methyl]-3,5-dihydroxycyclopenta-2,4-dien-1-one

C67H36Br2N2O3 — CID 145357869

IUPAC2,4-bis[(Z)-(2'-bromospiro[14-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-1(18),2,4,6,8,10,12(19),13(17)-octaene-16,9'-fluorene]-15-ylidene)methyl]-3,5-dihydroxycyclopenta-2,4-dien-1-one
SMILESO=C1C(O)=C(/C=C2\Nc3c(cc4c5c(cccc35)-c3ccccc3-4)C23c2ccccc2-c2ccc(Br)cc23)C(O)=C1/C=C1\Nc2c(cc3c4c(cccc24)-c2ccccc2-3)C12c1ccccc1-c1ccc(Br)cc12
InChIInChI=1S/C67H36Br2N2O3/c68-33-23-25-41-39-15-5-7-21-51(39)66(53(41)27-33)55-29-47-37-13-3-1-11-35(37)43-17-9-19-45(59(43)47)61(55)70-57(66)31-49-63(72)50(65(74)64(49)73)32-58-67(52-22-8-6-16-40(52)42-26-24-34(69)28-54(42)67)56-30-48-38-14-4-2-12-36(38)44-18-10-20-46(60(44)48)62(56)71-58/h1-32,70-72H,(H,73,74)/b57-31-,58-32-
InChIKeyHBQQNELKJZRRKP-HZMBCGORSA-N
MW1076.84 g/mol
LogP16.97
Rot. Bonds2

About 2,4-bis[(Z)-(2'-bromospiro[14-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-1(18),2,4,6,8,10,12(19),13(17)-octaene-16,9'-fluorene]-15-ylidene)methyl]-3,5-dihydroxycyclopenta-2,4-dien-1-one

2,4-bis[(Z)-(2'-bromospiro[14-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-1(18),2,4,6,8,10,12(19),13(17)-octaene-16,9'-fluorene]-15-ylidene)methyl]-3,5-dihydroxycyclopenta-2,4-dien-1-one (PubChem CID 145357869) has the molecular formula C67H36Br2N2O3 and a molecular weight of 1076.84 g/mol. Its IUPAC name is 2,4-bis[(Z)-(2'-bromospiro[14-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-1(18),2,4,6,8,10,12(19),13(17)-octaene-16,9'-fluorene]-15-ylidene)methyl]-3,5-dihydroxycyclopenta-2,4-dien-1-one.

Molecular Properties

Compound Name2,4-bis[(Z)-(2'-bromospiro[14-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-1(18),2,4,6,8,10,12(19),13(17)-octaene-16,9'-fluorene]-15-ylidene)methyl]-3,5-dihydroxycyclopenta-2,4-dien-1-one
PubChem CID145357869
Molecular FormulaC67H36Br2N2O3
Molecular Weight1076.84 g/mol
Exact Mass1074.11
IUPAC Name2,4-bis[(Z)-(2'-bromospiro[14-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-1(18),2,4,6,8,10,12(19),13(17)-octaene-16,9'-fluorene]-15-ylidene)methyl]-3,5-dihydroxycyclopenta-2,4-dien-1-one
SMILESO=C1C(O)=C(/C=C2\Nc3c(cc4c5c(cccc35)-c3ccccc3-4)C23c2ccccc2-c2ccc(Br)cc23)C(O)=C1/C=C1\Nc2c(cc3c4c(cccc24)-c2ccccc2-3)C12c1ccccc1-c1ccc(Br)cc12
InChIInChI=1S/C67H36Br2N2O3/c68-33-23-25-41-39-15-5-7-21-51(39)66(53(41)27-33)55-29-47-37-13-3-1-11-35(37)43-17-9-19-45(59(43)47)61(55)70-57(66)31-49-63(72)50(65(74)64(49)73)32-58-67(52-22-8-6-16-40(52)42-26-24-34(69)28-54(42)67)56-30-48-38-14-4-2-12-36(38)44-18-10-20-46(60(44)48)62(56)71-58/h1-32,70-72H,(H,73,74)/b57-31-,58-32-
InChIKeyHBQQNELKJZRRKP-HZMBCGORSA-N
XLogP16.97
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001076.84
LogP ≤ 516.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2,4-bis[(Z)-(2'-bromospiro[14-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-1(18),2,4,6,8,10,12(19),13(17)-octaene-16,9'-fluorene]-15-ylidene)methyl]-3,5-dihydroxycyclopenta-2,4-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[(Z)-(2'-bromospiro[14-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-1(18),2,4,6,8,10,12(19),13(17)-octaene-16,9'-fluorene]-15-ylidene)methyl]-3,5-dihydroxycyclopenta-2,4-dien-1-one?
The IUPAC name of 2,4-bis[(Z)-(2'-bromospiro[14-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-1(18),2,4,6,8,10,12(19),13(17)-octaene-16,9'-fluorene]-15-ylidene)methyl]-3,5-dihydroxycyclopenta-2,4-dien-1-one (CID 145357869) is 2,4-bis[(Z)-(2'-bromospiro[14-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-1(18),2,4,6,8,10,12(19),13(17)-octaene-16,9'-fluorene]-15-ylidene)methyl]-3,5-dihydroxycyclopenta-2,4-dien-1-one.
What is the SMILES notation for 2,4-bis[(Z)-(2'-bromospiro[14-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-1(18),2,4,6,8,10,12(19),13(17)-octaene-16,9'-fluorene]-15-ylidene)methyl]-3,5-dihydroxycyclopenta-2,4-dien-1-one?
The canonical SMILES for 2,4-bis[(Z)-(2'-bromospiro[14-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-1(18),2,4,6,8,10,12(19),13(17)-octaene-16,9'-fluorene]-15-ylidene)methyl]-3,5-dihydroxycyclopenta-2,4-dien-1-one is O=C1C(O)=C(/C=C2\Nc3c(cc4c5c(cccc35)-c3ccccc3-4)C23c2ccccc2-c2ccc(Br)cc23)C(O)=C1/C=C1\Nc2c(cc3c4c(cccc24)-c2ccccc2-3)C12c1ccccc1-c1ccc(Br)cc12.
What is the InChIKey of 2,4-bis[(Z)-(2'-bromospiro[14-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-1(18),2,4,6,8,10,12(19),13(17)-octaene-16,9'-fluorene]-15-ylidene)methyl]-3,5-dihydroxycyclopenta-2,4-dien-1-one?
The InChIKey is HBQQNELKJZRRKP-HZMBCGORSA-N. The full InChI is InChI=1S/C67H36Br2N2O3/c68-33-23-25-41-39-15-5-7-21-51(39)66(53(41)27-33)55-29-47-37-13-3-1-11-35(37)43-17-9-19-45(59(43)47)61(55)70-57(66)31-49-63(72)50(65(74)64(49)73)32-58-67(52-22-8-6-16-40(52)42-26-24-34(69)28-54(42)67)56-30-48-38-14-4-2-12-36(38)44-18-10-20-46(60(44)48)62(56)71-58/h1-32,70-72H,(H,73,74)/b57-31-,58-32-.
What are the key properties of 2,4-bis[(Z)-(2'-bromospiro[14-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-1(18),2,4,6,8,10,12(19),13(17)-octaene-16,9'-fluorene]-15-ylidene)methyl]-3,5-dihydroxycyclopenta-2,4-dien-1-one?
2,4-bis[(Z)-(2'-bromospiro[14-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-1(18),2,4,6,8,10,12(19),13(17)-octaene-16,9'-fluorene]-15-ylidene)methyl]-3,5-dihydroxycyclopenta-2,4-dien-1-one has a molecular weight of 1076.84 g/mol, XLogP of 16.97, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(Z)-(2'-bromospiro[14-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-1(18),2,4,6,8,10,12(19),13(17)-octaene-16,9'-fluorene]-15-ylidene)methyl]-3,5-dihydroxycyclopenta-2,4-dien-1-one is sourced from PubChem (CID 145357869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).