CID 58556141

C37H41B — CID 58556141

IUPAC—
SMILES[B]c1ccc2c(c1)C(c1ccc(CCCCCC)cc1)(c1ccc(CCCCCC)cc1)c1ccccc1-2
InChIInChI=1S/C37H41B/c1-3-5-7-9-13-28-17-21-30(22-18-28)37(31-23-19-29(20-24-31)14-10-8-6-4-2)35-16-12-11-15-33(35)34-26-25-32(38)27-36(34)37/h11-12,15-27H,3-10,13-14H2,1-2H3
InChIKeyOJYAAHXDUUBUAO-UHFFFAOYSA-N
MW496.55 g/mol
LogP9.09
Rot. Bonds12

About CID 58556141

CID 58556141 (PubChem CID 58556141) has the molecular formula C37H41B and a molecular weight of 496.55 g/mol.

Molecular Properties

Compound NameCID 58556141
PubChem CID58556141
Molecular FormulaC37H41B
Molecular Weight496.55 g/mol
Exact Mass496.33
IUPAC Name—
SMILES[B]c1ccc2c(c1)C(c1ccc(CCCCCC)cc1)(c1ccc(CCCCCC)cc1)c1ccccc1-2
InChIInChI=1S/C37H41B/c1-3-5-7-9-13-28-17-21-30(22-18-28)37(31-23-19-29(20-24-31)14-10-8-6-4-2)35-16-12-11-15-33(35)34-26-25-32(38)27-36(34)37/h11-12,15-27H,3-10,13-14H2,1-2H3
InChIKeyOJYAAHXDUUBUAO-UHFFFAOYSA-N
XLogP9.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5,5,10,10-tetrakis(4-octylphenyl)indeno[2,1-a]indene
CID 102346967
N,N-bis(4-octylphenyl)-9,9-diphenylfluoren-2-amine
CID 139762426
CID 123510218
CID 123510218
4-[4-[4-[9-(4-octylphenyl)fluoren-9-yl]-N-[4-[9-(4-octylphenyl)fluoren-9-yl]phenyl]anilino]phenyl]-N,N-bis[4-[9-(4-octylphenyl)fluoren-9-yl]phenyl]aniline
CID 141098766
N-(4-hexylphenyl)-9-(4-methylphenyl)-N-[9-(4-methylphenyl)-9-phenylfluoren-2-yl]-9-phenylfluoren-2-amine
CID 177067093
16-(4-butylphenyl)-12,12,20,20-tetrakis(4-hexylphenyl)-2-oxa-16-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene
CID 58370968
9-[4-[9,9-bis(4-hexylphenyl)-7-[4-[10-(4-naphthalen-1-ylnaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]fluoren-2-yl]naphthalen-1-yl]-10-(4-naphthalen-1-ylnaphthalen-1-yl)anthracene
CID 163597149
CID 147413538
CID 147413538
1,4-dihexyl-2,5-dimethylbenzene;2,7-dimethyl-9,9-bis(4-octylphenyl)fluorene
CID 159632047
CID 89129248
CID 89129248
12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
CID 159237294
7,7-bis(4-hexylphenyl)-5,9-dimethylbenzo[c]fluorene
CID 140661825

Frequently Asked Questions

What is the IUPAC name of CID 58556141?
The IUPAC name of CID 58556141 (CID 58556141) is not available.
What is the SMILES notation for CID 58556141?
The canonical SMILES for CID 58556141 is [B]c1ccc2c(c1)C(c1ccc(CCCCCC)cc1)(c1ccc(CCCCCC)cc1)c1ccccc1-2.
What is the InChIKey of CID 58556141?
The InChIKey is OJYAAHXDUUBUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41B/c1-3-5-7-9-13-28-17-21-30(22-18-28)37(31-23-19-29(20-24-31)14-10-8-6-4-2)35-16-12-11-15-33(35)34-26-25-32(38)27-36(34)37/h11-12,15-27H,3-10,13-14H2,1-2H3.
What are the key properties of CID 58556141?
CID 58556141 has a molecular weight of 496.55 g/mol, XLogP of 9.09, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58556141 is sourced from PubChem (CID 58556141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).