CID 159683366

C52H42B2N2O4 — CID 159683366

IUPAC—
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(O[B]O)cc3)cc21.O[B]Oc1ccc2c(c1)Cc1cc(N(c3ccccc3)c3ccccc3)ccc1-2
InChIInChI=1S/C27H23BNO2.C25H19BNO2/c1-27(2)25-11-7-6-10-23(25)24-17-14-21(18-26(24)27)29(19-8-4-3-5-9-19)20-12-15-22(16-13-20)31-28-30;28-26-29-23-12-14-25-19(17-23)15-18-16-22(11-13-24(18)25)27(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h3-18,30H,1-2H3;1-14,16-17,28H,15H2
InChIKeyLMQPOOUKDZNHCM-UHFFFAOYSA-N
MW780.54 g/mol
LogP12.00
Rot. Bonds10

About CID 159683366

CID 159683366 (PubChem CID 159683366) has the molecular formula C52H42B2N2O4 and a molecular weight of 780.54 g/mol.

Molecular Properties

Compound NameCID 159683366
PubChem CID159683366
Molecular FormulaC52H42B2N2O4
Molecular Weight780.54 g/mol
Exact Mass780.33
IUPAC Name—
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(O[B]O)cc3)cc21.O[B]Oc1ccc2c(c1)Cc1cc(N(c3ccccc3)c3ccccc3)ccc1-2
InChIInChI=1S/C27H23BNO2.C25H19BNO2/c1-27(2)25-11-7-6-10-23(25)24-17-14-21(18-26(24)27)29(19-8-4-3-5-9-19)20-12-15-22(16-13-20)31-28-30;28-26-29-23-12-14-25-19(17-23)15-18-16-22(11-13-24(18)25)27(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h3-18,30H,1-2H3;1-14,16-17,28H,15H2
InChIKeyLMQPOOUKDZNHCM-UHFFFAOYSA-N
XLogP12.00
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.54
LogP ≤ 512.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 58131747
[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenoxy]boronic acid
CID 142737900
N,N-bis(4-methoxyphenyl)-9,9-dimethylfluoren-2-amine
CID 20734434
4-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyl-4-N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 59025126
N-[4-[2-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121298487
2-N,2-N',7-N,7-N'-tetrakis(9,9-dimethylfluoren-2-yl)-2-N,2-N',7-N,7-N'-tetrakis(4-phenoxyphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 153431611
4-N,4-N-bis(9,9-dimethylfluoren-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 23561786
N-(9,9-dimethylfluoren-2-yl)-11,11-dimethyl-N-phenylbenzo[b]fluoren-7-amine
CID 156554324
N-(9,9-dimethylfluoren-2-yl)-N-phenyl-5,5'-spirobi[benzo[b][1]benzogermole]-3-amine
CID 166025148
2-N,2-N',7-N,7-N'-tetrakis(9,9-dimethylfluoren-2-yl)-2-N,2-N',7-N,7-N'-tetrakis(4-methoxyphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 134516059
N-[4-[2,5-diphenyl-4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 176611399
9,9-dimethyl-N-[4-(3-pentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaenyl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 166881122

Frequently Asked Questions

What is the IUPAC name of CID 159683366?
The IUPAC name of CID 159683366 (CID 159683366) is not available.
What is the SMILES notation for CID 159683366?
The canonical SMILES for CID 159683366 is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(O[B]O)cc3)cc21.O[B]Oc1ccc2c(c1)Cc1cc(N(c3ccccc3)c3ccccc3)ccc1-2.
What is the InChIKey of CID 159683366?
The InChIKey is LMQPOOUKDZNHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BNO2.C25H19BNO2/c1-27(2)25-11-7-6-10-23(25)24-17-14-21(18-26(24)27)29(19-8-4-3-5-9-19)20-12-15-22(16-13-20)31-28-30;28-26-29-23-12-14-25-19(17-23)15-18-16-22(11-13-24(18)25)27(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h3-18,30H,1-2H3;1-14,16-17,28H,15H2.
What are the key properties of CID 159683366?
CID 159683366 has a molecular weight of 780.54 g/mol, XLogP of 12.00, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159683366 is sourced from PubChem (CID 159683366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).