CID 174133697

C83H87BN3OS — CID 174133697

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2c4c(cc5c2oc2ccccc25)N(c2ccc(C(C)(C)C)cc2)c2c(sc5cc6c(cc25)C(C)(C)CCC6(C)C)[B]4)-c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc2C3(C)C)cc1
InChIInChI=1S/C83H87BN3OS/c1-77(2,3)49-23-31-53(32-24-49)85-68-47-65-60(59-43-57(39-40-64(59)83(65,17)18)86(54-33-25-50(26-34-54)78(4,5)6)55-35-27-51(28-36-55)79(7,8)9)44-62(68)72-73-69(46-61-58-21-19-20-22-70(58)88-75(61)72)87(56-37-29-52(30-38-56)80(10,11)12)74-63-45-66-67(48-71(63)89-76(74)84-73)82(15,16)42-41-81(66,13)14/h19-40,43-48,85H,41-42H2,1-18H3
InChIKeyBZOBVORJSCEVSU-UHFFFAOYSA-N
MW1185.51 g/mol
LogP22.96
Rot. Bonds7

About CID 174133697

CID 174133697 (PubChem CID 174133697) has the molecular formula C83H87BN3OS and a molecular weight of 1185.51 g/mol.

Molecular Properties

Compound NameCID 174133697
PubChem CID174133697
Molecular FormulaC83H87BN3OS
Molecular Weight1185.51 g/mol
Exact Mass1184.67
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2c4c(cc5c2oc2ccccc25)N(c2ccc(C(C)(C)C)cc2)c2c(sc5cc6c(cc25)C(C)(C)CCC6(C)C)[B]4)-c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc2C3(C)C)cc1
InChIInChI=1S/C83H87BN3OS/c1-77(2,3)49-23-31-53(32-24-49)85-68-47-65-60(59-43-57(39-40-64(59)83(65,17)18)86(54-33-25-50(26-34-54)78(4,5)6)55-35-27-51(28-36-55)79(7,8)9)44-62(68)72-73-69(46-61-58-21-19-20-22-70(58)88-75(61)72)87(56-37-29-52(30-38-56)80(10,11)12)74-63-45-66-67(48-71(63)89-76(74)84-73)82(15,16)42-41-81(66,13)14/h19-40,43-48,85H,41-42H2,1-18H3
InChIKeyBZOBVORJSCEVSU-UHFFFAOYSA-N
XLogP22.96
TPSA31.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001185.51
LogP ≤ 522.96
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 174133481
CID 174133481
CID 174127382
CID 174127382
15,41-bis(4-tert-butylphenyl)-7,7,10,10,37,37-hexamethyl-18-oxa-3-thia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31,33,35,38-hexadecaene
CID 174131482
N,N,15,41-tetrakis(4-tert-butylphenyl)-7,7,10,10,37,37-hexamethyl-3,18-dioxa-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31(36),32,34,38-hexadecaen-34-amine
CID 174131541
CID 174014912
CID 174014912
CID 174120131
CID 174120131
17-tert-butyl-N,N,13,21-tetrakis(4-tert-butylphenyl)-25,25-dimethyl-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,26(31),27,29,32-pentadecaen-29-amine
CID 174131402
CID 174119428
CID 174119428
15,45-bis(4-tert-butylphenyl)-7,7,10,10,34,34,37,37-octamethyl-25-oxa-3,41-dithia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.018,26.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16(46),17,19,21,23,26,28(44),29,31,33(38),39,42-hexadecaene
CID 174131722
15,41-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-25,37-dioxa-3-thia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.018,26.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16(42),17,19,21,23,26,28(40),29,31,33,35,38-hexadecaene
CID 174131601
N,N-bis(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-25,25,28,28-tetramethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-32-thia-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.022,31.024,29]pentatriaconta-1,4,6,8,10,12(35),13(18),14,16,21(33),22,24(29),30-tridecaen-15-amine
CID 174130538
CID 174121533
CID 174121533

Frequently Asked Questions

What is the IUPAC name of CID 174133697?
The IUPAC name of CID 174133697 (CID 174133697) is not available.
What is the SMILES notation for CID 174133697?
The canonical SMILES for CID 174133697 is CC(C)(C)c1ccc(Nc2cc3c(cc2-c2c4c(cc5c2oc2ccccc25)N(c2ccc(C(C)(C)C)cc2)c2c(sc5cc6c(cc25)C(C)(C)CCC6(C)C)[B]4)-c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc2C3(C)C)cc1.
What is the InChIKey of CID 174133697?
The InChIKey is BZOBVORJSCEVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H87BN3OS/c1-77(2,3)49-23-31-53(32-24-49)85-68-47-65-60(59-43-57(39-40-64(59)83(65,17)18)86(54-33-25-50(26-34-54)78(4,5)6)55-35-27-51(28-36-55)79(7,8)9)44-62(68)72-73-69(46-61-58-21-19-20-22-70(58)88-75(61)72)87(56-37-29-52(30-38-56)80(10,11)12)74-63-45-66-67(48-71(63)89-76(74)84-73)82(15,16)42-41-81(66,13)14/h19-40,43-48,85H,41-42H2,1-18H3.
What are the key properties of CID 174133697?
CID 174133697 has a molecular weight of 1185.51 g/mol, XLogP of 22.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174133697 is sourced from PubChem (CID 174133697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).