CID 174121533

C70H71BN3OS — CID 174121533

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc2-c2c3c4c(c5cc(C(C)(C)C)ccc5n4-c4c(sc5ccc(C(C)(C)C)cc45)[B]3)c3oc4ccccc4c23)cc1
InChIInChI=1S/C70H71BN3OS/c1-66(2,3)41-20-28-46(29-21-41)72-54-40-49(73(47-30-22-42(23-31-47)67(4,5)6)48-32-24-43(25-33-48)68(7,8)9)34-35-50(54)58-59-51-18-16-17-19-56(51)75-64(59)60-52-38-44(69(10,11)12)26-36-55(52)74-62-53-39-45(70(13,14)15)27-37-57(53)76-65(62)71-61(58)63(60)74/h16-40,72H,1-15H3
InChIKeyFRPBBTBKMRVPQV-UHFFFAOYSA-N
MW1013.24 g/mol
LogP19.23
Rot. Bonds6

About CID 174121533

CID 174121533 (PubChem CID 174121533) has the molecular formula C70H71BN3OS and a molecular weight of 1013.24 g/mol.

Molecular Properties

Compound NameCID 174121533
PubChem CID174121533
Molecular FormulaC70H71BN3OS
Molecular Weight1013.24 g/mol
Exact Mass1012.54
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc2-c2c3c4c(c5cc(C(C)(C)C)ccc5n4-c4c(sc5ccc(C(C)(C)C)cc45)[B]3)c3oc4ccccc4c23)cc1
InChIInChI=1S/C70H71BN3OS/c1-66(2,3)41-20-28-46(29-21-41)72-54-40-49(73(47-30-22-42(23-31-47)67(4,5)6)48-32-24-43(25-33-48)68(7,8)9)34-35-50(54)58-59-51-18-16-17-19-56(51)75-64(59)60-52-38-44(69(10,11)12)26-36-55(52)74-62-53-39-45(70(13,14)15)27-37-57(53)76-65(62)71-61(58)63(60)74/h16-40,72H,1-15H3
InChIKeyFRPBBTBKMRVPQV-UHFFFAOYSA-N
XLogP19.23
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.24
LogP ≤ 519.23
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 174126933
CID 174126933
CID 174125457
CID 174125457
CID 174119495
CID 174119495
CID 174127382
CID 174127382
CID 174119493
CID 174119493
5-tert-butyl-N,N,12-triphenyl-27-oxa-9-thia-1,12-diaza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.020,28.021,26.029,36.030,35]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20(28),21,23,25,29(36),30,32,34-hexadecaen-15-amine
CID 174121290
CID 174119428
CID 174119428
CID 174120360
CID 174120360
CID 174124670
CID 174124670
CID 174124117
CID 174124117
27-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-32-oxa-11-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaen-20-amine
CID 174126433
CID 174124668
CID 174124668

Frequently Asked Questions

What is the IUPAC name of CID 174121533?
The IUPAC name of CID 174121533 (CID 174121533) is not available.
What is the SMILES notation for CID 174121533?
The canonical SMILES for CID 174121533 is CC(C)(C)c1ccc(Nc2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc2-c2c3c4c(c5cc(C(C)(C)C)ccc5n4-c4c(sc5ccc(C(C)(C)C)cc45)[B]3)c3oc4ccccc4c23)cc1.
What is the InChIKey of CID 174121533?
The InChIKey is FRPBBTBKMRVPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H71BN3OS/c1-66(2,3)41-20-28-46(29-21-41)72-54-40-49(73(47-30-22-42(23-31-47)67(4,5)6)48-32-24-43(25-33-48)68(7,8)9)34-35-50(54)58-59-51-18-16-17-19-56(51)75-64(59)60-52-38-44(69(10,11)12)26-36-55(52)74-62-53-39-45(70(13,14)15)27-37-57(53)76-65(62)71-61(58)63(60)74/h16-40,72H,1-15H3.
What are the key properties of CID 174121533?
CID 174121533 has a molecular weight of 1013.24 g/mol, XLogP of 19.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174121533 is sourced from PubChem (CID 174121533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).