CID 174017886

C62H46BN2 — CID 174017886

IUPAC—
SMILESCC1(C)c2ccccc2-c2ccc(N3c4cc5c(cc4[B]c4c3cc3ccccc3c4-c3c(Nc4ccc(-c6ccccc6)cc4)ccc4ccccc34)-c3ccccc3C5(C)C)cc21
InChIInChI=1S/C62H46BN2/c1-61(2)50-24-14-12-22-46(50)48-32-31-43(35-52(48)61)65-56-37-53-49(47-23-13-15-25-51(47)62(53,3)4)36-54(56)63-60-57(65)34-41-19-9-11-21-45(41)59(60)58-44-20-10-8-18-40(44)28-33-55(58)64-42-29-26-39(27-30-42)38-16-6-5-7-17-38/h5-37,64H,1-4H3
InChIKeyMQFUFQSRAWHJQM-UHFFFAOYSA-N
MW829.88 g/mol
LogP15.12
Rot. Bonds5

About CID 174017886

CID 174017886 (PubChem CID 174017886) has the molecular formula C62H46BN2 and a molecular weight of 829.88 g/mol.

Molecular Properties

Compound NameCID 174017886
PubChem CID174017886
Molecular FormulaC62H46BN2
Molecular Weight829.88 g/mol
Exact Mass829.38
IUPAC Name—
SMILESCC1(C)c2ccccc2-c2ccc(N3c4cc5c(cc4[B]c4c3cc3ccccc3c4-c3c(Nc4ccc(-c6ccccc6)cc4)ccc4ccccc34)-c3ccccc3C5(C)C)cc21
InChIInChI=1S/C62H46BN2/c1-61(2)50-24-14-12-22-46(50)48-32-31-43(35-52(48)61)65-56-37-53-49(47-23-13-15-25-51(47)62(53,3)4)36-54(56)63-60-57(65)34-41-19-9-11-21-45(41)59(60)58-44-20-10-8-18-40(44)28-33-55(58)64-42-29-26-39(27-30-42)38-16-6-5-7-17-38/h5-37,64H,1-4H3
InChIKeyMQFUFQSRAWHJQM-UHFFFAOYSA-N
XLogP15.12
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.88
LogP ≤ 515.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 174018290
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CID 174018064
N-[1-(9,9-dimethylfluoren-1-yl)naphthalen-2-yl]-9,9-dimethylfluoren-3-amine
CID 168801776
N-[4-[3-(9,9-dimethylfluoren-3-yl)-4-(4-phenylanilino)phenyl]-2-phenylphenyl]naphthalen-1-amine
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19-(9,9-dimethylfluoren-2-yl)-16,22-bis(4-phenylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
CID 170670229
14-(9,9-dimethyl-7-phenylfluoren-2-yl)-10,10,21,21-tetramethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 130439455
N-(1-dibenzofuran-2-ylnaphthalen-2-yl)-9,9-dimethylfluoren-2-amine
CID 156522410
2-N-[6-[9,9-dimethyl-4-[2-(naphthalen-1-ylamino)anilino]fluoren-1-yl]-9,9-dimethylfluoren-4-yl]-1-N-(4-phenylphenyl)benzene-1,2-diamine
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Frequently Asked Questions

What is the IUPAC name of CID 174017886?
The IUPAC name of CID 174017886 (CID 174017886) is not available.
What is the SMILES notation for CID 174017886?
The canonical SMILES for CID 174017886 is CC1(C)c2ccccc2-c2ccc(N3c4cc5c(cc4[B]c4c3cc3ccccc3c4-c3c(Nc4ccc(-c6ccccc6)cc4)ccc4ccccc34)-c3ccccc3C5(C)C)cc21.
What is the InChIKey of CID 174017886?
The InChIKey is MQFUFQSRAWHJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H46BN2/c1-61(2)50-24-14-12-22-46(50)48-32-31-43(35-52(48)61)65-56-37-53-49(47-23-13-15-25-51(47)62(53,3)4)36-54(56)63-60-57(65)34-41-19-9-11-21-45(41)59(60)58-44-20-10-8-18-40(44)28-33-55(58)64-42-29-26-39(27-30-42)38-16-6-5-7-17-38/h5-37,64H,1-4H3.
What are the key properties of CID 174017886?
CID 174017886 has a molecular weight of 829.88 g/mol, XLogP of 15.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174017886 is sourced from PubChem (CID 174017886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).