CID 174125457

C66H63BN3OS — CID 174125457

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc2-c2ccc3c4cc5c(cc4n4c3c2[B]c2oc3ccc(C(C)(C)C)cc3c2-4)sc2ccccc25)cc1
InChIInChI=1S/C66H63BN3OS/c1-63(2,3)39-17-24-43(25-18-39)68-54-36-46(69(44-26-19-40(20-27-44)64(4,5)6)45-28-21-41(22-29-45)65(7,8)9)30-31-47(54)49-32-33-50-51-37-52-48-15-13-14-16-57(48)72-58(52)38-55(51)70-60(50)59(49)67-62-61(70)53-35-42(66(10,11)12)23-34-56(53)71-62/h13-38,68H,1-12H3
InChIKeyQNFYFNVUCJKVHV-UHFFFAOYSA-N
MW957.13 g/mol
LogP17.94
Rot. Bonds6

About CID 174125457

CID 174125457 (PubChem CID 174125457) has the molecular formula C66H63BN3OS and a molecular weight of 957.13 g/mol.

Molecular Properties

Compound NameCID 174125457
PubChem CID174125457
Molecular FormulaC66H63BN3OS
Molecular Weight957.13 g/mol
Exact Mass956.48
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc2-c2ccc3c4cc5c(cc4n4c3c2[B]c2oc3ccc(C(C)(C)C)cc3c2-4)sc2ccccc25)cc1
InChIInChI=1S/C66H63BN3OS/c1-63(2,3)39-17-24-43(25-18-39)68-54-36-46(69(44-26-19-40(20-27-44)64(4,5)6)45-28-21-41(22-29-45)65(7,8)9)30-31-47(54)49-32-33-50-51-37-52-48-15-13-14-16-57(48)72-58(52)38-55(51)70-60(50)59(49)67-62-61(70)53-35-42(66(10,11)12)23-34-56(53)71-62/h13-38,68H,1-12H3
InChIKeyQNFYFNVUCJKVHV-UHFFFAOYSA-N
XLogP17.94
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.13
LogP ≤ 517.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 174124670
CID 174124670
CID 174124668
CID 174124668
CID 174124422
CID 174124422
CID 174123026
CID 174123026
CID 174122499
CID 174122499
CID 174122955
CID 174122955
CID 174122468
CID 174122468
CID 174121533
CID 174121533
CID 174127822
CID 174127822
5-tert-butyl-N,N,12-tris(4-tert-butylphenyl)-9-oxa-32-thia-1,12-diaza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.022,36.023,35.025,33.026,31]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20,22(36),23(35),24,26,28,30,33-hexadecaen-16-amine
CID 174125458
CID 174124953
CID 174124953
CID 174122878
CID 174122878

Frequently Asked Questions

What is the IUPAC name of CID 174125457?
The IUPAC name of CID 174125457 (CID 174125457) is not available.
What is the SMILES notation for CID 174125457?
The canonical SMILES for CID 174125457 is CC(C)(C)c1ccc(Nc2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc2-c2ccc3c4cc5c(cc4n4c3c2[B]c2oc3ccc(C(C)(C)C)cc3c2-4)sc2ccccc25)cc1.
What is the InChIKey of CID 174125457?
The InChIKey is QNFYFNVUCJKVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H63BN3OS/c1-63(2,3)39-17-24-43(25-18-39)68-54-36-46(69(44-26-19-40(20-27-44)64(4,5)6)45-28-21-41(22-29-45)65(7,8)9)30-31-47(54)49-32-33-50-51-37-52-48-15-13-14-16-57(48)72-58(52)38-55(51)70-60(50)59(49)67-62-61(70)53-35-42(66(10,11)12)23-34-56(53)71-62/h13-38,68H,1-12H3.
What are the key properties of CID 174125457?
CID 174125457 has a molecular weight of 957.13 g/mol, XLogP of 17.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174125457 is sourced from PubChem (CID 174125457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).