CID 174133062

C66H45BN3S — CID 174133062

IUPAC—
SMILES[B]1c2cc(-c3ccccc3)ccc2N(c2ccc(-c3ccccc3)cc2)c2c1c(-c1cc(N(c3ccccc3)c3ccccc3)ccc1Nc1ccc(-c3ccccc3)cc1)cc1sc3ccccc3c21
InChIInChI=1S/C66H45BN3S/c1-6-18-45(19-7-1)48-30-35-51(36-31-48)68-60-40-39-55(69(52-24-12-4-13-25-52)53-26-14-5-15-27-53)43-57(60)58-44-63-64(56-28-16-17-29-62(56)71-63)66-65(58)67-59-42-50(47-22-10-3-11-23-47)34-41-61(59)70(66)54-37-32-49(33-38-54)46-20-8-2-9-21-46/h1-44,68H
InChIKeyWNNSIFVUDYTXQN-UHFFFAOYSA-N
MW922.99 g/mol
LogP17.37
Rot. Bonds10

About CID 174133062

CID 174133062 (PubChem CID 174133062) has the molecular formula C66H45BN3S and a molecular weight of 922.99 g/mol.

Molecular Properties

Compound NameCID 174133062
PubChem CID174133062
Molecular FormulaC66H45BN3S
Molecular Weight922.99 g/mol
Exact Mass922.34
IUPAC Name—
SMILES[B]1c2cc(-c3ccccc3)ccc2N(c2ccc(-c3ccccc3)cc2)c2c1c(-c1cc(N(c3ccccc3)c3ccccc3)ccc1Nc1ccc(-c3ccccc3)cc1)cc1sc3ccccc3c21
InChIInChI=1S/C66H45BN3S/c1-6-18-45(19-7-1)48-30-35-51(36-31-48)68-60-40-39-55(69(52-24-12-4-13-25-52)53-26-14-5-15-27-53)43-57(60)58-44-63-64(56-28-16-17-29-62(56)71-63)66-65(58)67-59-42-50(47-22-10-3-11-23-47)34-41-61(59)70(66)54-37-32-49(33-38-54)46-20-8-2-9-21-46/h1-44,68H
InChIKeyWNNSIFVUDYTXQN-UHFFFAOYSA-N
XLogP17.37
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.99
LogP ≤ 517.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 174133064
CID 174133064
CID 174017130
CID 174017130
CID 174018434
CID 174018434
CID 174133031
CID 174133031
N,N,12-triphenyl-8,16-bis(4-phenylphenyl)-20-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2(7),3,5,10(15),11,13,17,19(27),21,23,25-dodecaen-4-amine
CID 174127884
CID 174016747
CID 174016747
14-phenyl-N-(4-phenylphenyl)-N-(34-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.028,33]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),28,30,32,36-octadecaen-5-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-amine
CID 130464803
14-phenyl-N-(4-phenylphenyl)-N-(34-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.028,33]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),28,30,32,36-octadecaen-4-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-amine
CID 130465232
CID 174133007
CID 174133007
10-dibenzothiophen-3-yl-N-(3-phenylphenyl)-N-(4-phenylphenyl)phenoxazin-3-amine
CID 164811783
N,8-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 139552059
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979

Frequently Asked Questions

What is the IUPAC name of CID 174133062?
The IUPAC name of CID 174133062 (CID 174133062) is not available.
What is the SMILES notation for CID 174133062?
The canonical SMILES for CID 174133062 is [B]1c2cc(-c3ccccc3)ccc2N(c2ccc(-c3ccccc3)cc2)c2c1c(-c1cc(N(c3ccccc3)c3ccccc3)ccc1Nc1ccc(-c3ccccc3)cc1)cc1sc3ccccc3c21.
What is the InChIKey of CID 174133062?
The InChIKey is WNNSIFVUDYTXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H45BN3S/c1-6-18-45(19-7-1)48-30-35-51(36-31-48)68-60-40-39-55(69(52-24-12-4-13-25-52)53-26-14-5-15-27-53)43-57(60)58-44-63-64(56-28-16-17-29-62(56)71-63)66-65(58)67-59-42-50(47-22-10-3-11-23-47)34-41-61(59)70(66)54-37-32-49(33-38-54)46-20-8-2-9-21-46/h1-44,68H.
What are the key properties of CID 174133062?
CID 174133062 has a molecular weight of 922.99 g/mol, XLogP of 17.37, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174133062 is sourced from PubChem (CID 174133062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).