CID 88940634

C40H32F2N+ — CID 88940634

IUPAC—
SMILESFc1ccc(-c2cc3ccccc3c3c2C[N+]2(Cc4c(-c5ccc(F)cc5)cc5ccccc5c4-3)CC3(CCC3)C2)cc1
InChIInChI=1S/C40H32F2N/c41-30-14-10-26(11-15-30)34-20-28-6-1-3-8-32(28)38-36(34)22-43(24-40(25-43)18-5-19-40)23-37-35(27-12-16-31(42)17-13-27)21-29-7-2-4-9-33(29)39(37)38/h1-4,6-17,20-21H,5,18-19,22-25H2/q+1
InChIKeyVOQFHECPKNKWID-UHFFFAOYSA-N
MW564.70 g/mol
LogP10.29
Rot. Bonds2

About CID 88940634

CID 88940634 (PubChem CID 88940634) has the molecular formula C40H32F2N+ and a molecular weight of 564.70 g/mol.

Molecular Properties

Compound NameCID 88940634
PubChem CID88940634
Molecular FormulaC40H32F2N+
Molecular Weight564.70 g/mol
Exact Mass564.25
IUPAC Name—
SMILESFc1ccc(-c2cc3ccccc3c3c2C[N+]2(Cc4c(-c5ccc(F)cc5)cc5ccccc5c4-3)CC3(CCC3)C2)cc1
InChIInChI=1S/C40H32F2N/c41-30-14-10-26(11-15-30)34-20-28-6-1-3-8-32(28)38-36(34)22-43(24-40(25-43)18-5-19-40)23-37-35(27-12-16-31(42)17-13-27)21-29-7-2-4-9-33(29)39(37)38/h1-4,6-17,20-21H,5,18-19,22-25H2/q+1
InChIKeyVOQFHECPKNKWID-UHFFFAOYSA-N
XLogP10.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.70
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

10',16'-bis(4-fluorophenyl)-13,13'-spirobi[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]
CID 101243212
CID 88940534
CID 88940534
10,16-bis[4-(3,4,5-trifluorophenyl)phenyl]spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azocan-1-ium]
CID 88960290
10,16-bis(4-tert-butylphenyl)-13,13-dimethyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 58321082
10',16'-bis(3,4,5-trifluorophenyl)-13,13'-spirobi[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]
CID 5095840
10',16'-bis(3,4,5-trifluorophenyl)spiro[1,4,7,10-tetraoxa-13-azoniacyclopentadecane-13,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene] bromide
CID 11354867
1',2',10',11'-tetramethyl-10,16-bis(3,4,5-trifluorophenyl)spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,6'-5,7-dihydrobenzo[d][2]benzazepin-6-ium]
CID 59193688
2,4-bis(4-fluorophenyl)-6-[4-(4-phenanthren-9-ylphenyl)phenyl]-1,3,5-triazine
CID 159255421
10,18-bis[4-(3,5-ditert-butylphenyl)phenyl]-N-methyl-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-imine
CID 136668980
13,13-dibutyl-10,16-bis(4-phenylphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide
CID 11228121
10',16'-bis[4-[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]phenyl]-13,13'-spirobi[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]
CID 102345239
13,13-dibutyl-10,16-diphenyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide
CID 159201858

Frequently Asked Questions

What is the IUPAC name of CID 88940634?
The IUPAC name of CID 88940634 (CID 88940634) is not available.
What is the SMILES notation for CID 88940634?
The canonical SMILES for CID 88940634 is Fc1ccc(-c2cc3ccccc3c3c2C[N+]2(Cc4c(-c5ccc(F)cc5)cc5ccccc5c4-3)CC3(CCC3)C2)cc1.
What is the InChIKey of CID 88940634?
The InChIKey is VOQFHECPKNKWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32F2N/c41-30-14-10-26(11-15-30)34-20-28-6-1-3-8-32(28)38-36(34)22-43(24-40(25-43)18-5-19-40)23-37-35(27-12-16-31(42)17-13-27)21-29-7-2-4-9-33(29)39(37)38/h1-4,6-17,20-21H,5,18-19,22-25H2/q+1.
What are the key properties of CID 88940634?
CID 88940634 has a molecular weight of 564.70 g/mol, XLogP of 10.29, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88940634 is sourced from PubChem (CID 88940634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).