CID 174133007

C70H53BN3 — CID 174133007

IUPAC—
SMILESCc1ccc(-c2ccccc2)cc1N1c2ccc(-c3ccccc3)cc2[B]c2c1cc1c(c2-c2ccc(N(c3ccccc3)c3ccccc3)cc2Nc2ccc(-c3ccccc3)cc2)-c2ccccc2C1(C)C
InChIInChI=1S/C70H53BN3/c1-47-33-34-53(50-25-13-6-14-26-50)44-65(47)74-64-42-37-52(49-23-11-5-12-24-49)43-62(64)71-69-66(74)46-61-67(58-31-19-20-32-60(58)70(61,2)3)68(69)59-41-40-57(73(55-27-15-7-16-28-55)56-29-17-8-18-30-56)45-63(59)72-54-38-35-51(36-39-54)48-21-9-4-10-22-48/h4-46,72H,1-3H3
InChIKeyOXXFOGBKIRRAEH-UHFFFAOYSA-N
MW947.03 g/mol
LogP17.62
Rot. Bonds10

About CID 174133007

CID 174133007 (PubChem CID 174133007) has the molecular formula C70H53BN3 and a molecular weight of 947.03 g/mol.

Molecular Properties

Compound NameCID 174133007
PubChem CID174133007
Molecular FormulaC70H53BN3
Molecular Weight947.03 g/mol
Exact Mass946.43
IUPAC Name—
SMILESCc1ccc(-c2ccccc2)cc1N1c2ccc(-c3ccccc3)cc2[B]c2c1cc1c(c2-c2ccc(N(c3ccccc3)c3ccccc3)cc2Nc2ccc(-c3ccccc3)cc2)-c2ccccc2C1(C)C
InChIInChI=1S/C70H53BN3/c1-47-33-34-53(50-25-13-6-14-26-50)44-65(47)74-64-42-37-52(49-23-11-5-12-24-49)43-62(64)71-69-66(74)46-61-67(58-31-19-20-32-60(58)70(61,2)3)68(69)59-41-40-57(73(55-27-15-7-16-28-55)56-29-17-8-18-30-56)45-63(59)72-54-38-35-51(36-39-54)48-21-9-4-10-22-48/h4-46,72H,1-3H3
InChIKeyOXXFOGBKIRRAEH-UHFFFAOYSA-N
XLogP17.62
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.03
LogP ≤ 517.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 174147504
CID 174147504
CID 174132991
CID 174132991
CID 174016747
CID 174016747
20,20-dimethyl-16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaen-13-amine
CID 174127881
N-[4-[3-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 169230595
3-(9,9-dimethylfluoren-4-yl)-N-[3-(9,9-dimethylfluoren-4-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline
CID 154972984
CID 174014927
CID 174014927
CID 174017886
CID 174017886
3-[4-(9',9'-dimethylspiro[fluorene-9,14'-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-2-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline
CID 167117925
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N,7,10-triphenylacridin-2-amine
CID 144559421
4-N-(9,9-dimethylfluoren-2-yl)-2-[5-(4-ethenylphenyl)-2-methylphenyl]-1-N-phenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 155073724
CID 174133062
CID 174133062

Frequently Asked Questions

What is the IUPAC name of CID 174133007?
The IUPAC name of CID 174133007 (CID 174133007) is not available.
What is the SMILES notation for CID 174133007?
The canonical SMILES for CID 174133007 is Cc1ccc(-c2ccccc2)cc1N1c2ccc(-c3ccccc3)cc2[B]c2c1cc1c(c2-c2ccc(N(c3ccccc3)c3ccccc3)cc2Nc2ccc(-c3ccccc3)cc2)-c2ccccc2C1(C)C.
What is the InChIKey of CID 174133007?
The InChIKey is OXXFOGBKIRRAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H53BN3/c1-47-33-34-53(50-25-13-6-14-26-50)44-65(47)74-64-42-37-52(49-23-11-5-12-24-49)43-62(64)71-69-66(74)46-61-67(58-31-19-20-32-60(58)70(61,2)3)68(69)59-41-40-57(73(55-27-15-7-16-28-55)56-29-17-8-18-30-56)45-63(59)72-54-38-35-51(36-39-54)48-21-9-4-10-22-48/h4-46,72H,1-3H3.
What are the key properties of CID 174133007?
CID 174133007 has a molecular weight of 947.03 g/mol, XLogP of 17.62, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174133007 is sourced from PubChem (CID 174133007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).