CID 90878062

C57H77BN5O3+2 — CID 90878062

IUPAC—
SMILESCC1(C)C(=CC=CC=C2CCC(=CC=CC=C3N(CCC[N+](C)(C)C)c4ccc(C(N)=O)cc4C3(C)C)C2=O)N(CCC[N+](C)(C)C)c2ccc(C=O)cc21.CCCC[B]c1ccccc1
InChIInChI=1S/C47H62N5O3.C10H14B/c1-46(2)38-31-34(33-53)21-25-40(38)49(27-15-29-51(5,6)7)42(46)19-13-11-17-35-22-23-36(44(35)54)18-12-14-20-43-47(3,4)39-32-37(45(48)55)24-26-41(39)50(43)28-16-30-52(8,9)10;1-2-3-9-11-10-7-5-4-6-8-10/h11-14,17-21,24-26,31-33H,15-16,22-23,27-30H2,1-10H3,(H-,48,55);4-8H,2-3,9H2,1H3/q+1;/p+1
InChIKeyZCWDQFKBHMHFBI-UHFFFAOYSA-O
MW891.09 g/mol
LogP10.02
Rot. Bonds18

About CID 90878062

CID 90878062 (PubChem CID 90878062) has the molecular formula C57H77BN5O3+2 and a molecular weight of 891.09 g/mol.

Molecular Properties

Compound NameCID 90878062
PubChem CID90878062
Molecular FormulaC57H77BN5O3+2
Molecular Weight891.09 g/mol
Exact Mass890.61
IUPAC Name—
SMILESCC1(C)C(=CC=CC=C2CCC(=CC=CC=C3N(CCC[N+](C)(C)C)c4ccc(C(N)=O)cc4C3(C)C)C2=O)N(CCC[N+](C)(C)C)c2ccc(C=O)cc21.CCCC[B]c1ccccc1
InChIInChI=1S/C47H62N5O3.C10H14B/c1-46(2)38-31-34(33-53)21-25-40(38)49(27-15-29-51(5,6)7)42(46)19-13-11-17-35-22-23-36(44(35)54)18-12-14-20-43-47(3,4)39-32-37(45(48)55)24-26-41(39)50(43)28-16-30-52(8,9)10;1-2-3-9-11-10-7-5-4-6-8-10/h11-14,17-21,24-26,31-33H,15-16,22-23,27-30H2,1-10H3,(H-,48,55);4-8H,2-3,9H2,1H3/q+1;/p+1
InChIKeyZCWDQFKBHMHFBI-UHFFFAOYSA-O
XLogP10.02
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.09
LogP ≤ 510.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-carbamoyl-2-[4-[3-[4-[5-carbamoyl-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]but-2-enylidene]-2-oxocyclopentylidene]but-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
CID 91099936
2,5-bis[4-(3,3-dimethyl-1-pentylindol-2-ylidene)but-2-enylidene]cyclopentan-1-one
CID 58700813
(2Z)-1-butyl-2-[(2Z)-2-[3-[(E)-2-(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid
CID 23639261
3-[(2Z)-3,3-dimethyl-5-sulfo-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propyl-trimethylazanium
CID 118731716
[(2E,5E)-2-[(2E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-bromo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 58332597
[(5E)-2-[2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 123616462
[(2E,5E)-2,5-bis[(2Z)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diethylazanium
CID 59783084
4-[(2E)-5-bromo-2-[(2E)-2-[(3E)-3-[(2E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-diphenylazaniumylidenecyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 58332596
[(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 59429078
(2E)-2-[(2E)-2-[3-[(E)-2-(5-carbamoyl-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxamide
CID 170010999
3-[(2E)-5-chloro-2-[(2E,4E)-5-[5-chloro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
CID 71461458
4-[2-[2-[3-[2-[1-[4-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]butyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-diphenylazaniumylidenecyclopentylidene]ethylidene]-3,3,5-trimethylindol-1-yl]butyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 76688098

Frequently Asked Questions

What is the IUPAC name of CID 90878062?
The IUPAC name of CID 90878062 (CID 90878062) is not available.
What is the SMILES notation for CID 90878062?
The canonical SMILES for CID 90878062 is CC1(C)C(=CC=CC=C2CCC(=CC=CC=C3N(CCC[N+](C)(C)C)c4ccc(C(N)=O)cc4C3(C)C)C2=O)N(CCC[N+](C)(C)C)c2ccc(C=O)cc21.CCCC[B]c1ccccc1.
What is the InChIKey of CID 90878062?
The InChIKey is ZCWDQFKBHMHFBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H62N5O3.C10H14B/c1-46(2)38-31-34(33-53)21-25-40(38)49(27-15-29-51(5,6)7)42(46)19-13-11-17-35-22-23-36(44(35)54)18-12-14-20-43-47(3,4)39-32-37(45(48)55)24-26-41(39)50(43)28-16-30-52(8,9)10;1-2-3-9-11-10-7-5-4-6-8-10/h11-14,17-21,24-26,31-33H,15-16,22-23,27-30H2,1-10H3,(H-,48,55);4-8H,2-3,9H2,1H3/q+1;/p+1.
What are the key properties of CID 90878062?
CID 90878062 has a molecular weight of 891.09 g/mol, XLogP of 10.02, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90878062 is sourced from PubChem (CID 90878062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).