CID 174133334

C70H76BN2 — CID 174133334

IUPAC—
SMILESCC(C)(C)c1ccc(N2C3=C([B]c4c2cc2c(c4-c4cc(C(C)(C)C)cc5c4[nH]c4ccc(C(C)(C)C)cc45)-c4ccccc4C2(C)C)C(C)(C)c2cc4c(cc23)C(C)(C)CCC4(C)C)c(-c2ccccc2)c1
InChIInChI=1S/C70H76BN2/c1-64(2,3)41-27-29-55-46(34-41)47-35-43(66(7,8)9)36-49(61(47)72-55)59-58-44-25-21-22-26-50(44)69(14,15)54(58)39-57-60(59)71-63-62(48-37-52-53(38-51(48)70(63,16)17)68(12,13)32-31-67(52,10)11)73(57)56-30-28-42(65(4,5)6)33-45(56)40-23-19-18-20-24-40/h18-30,33-39,72H,31-32H2,1-17H3
InChIKeyYJJCOXPTLLUBAA-UHFFFAOYSA-N
MW956.20 g/mol
LogP18.34
Rot. Bonds3

About CID 174133334

CID 174133334 (PubChem CID 174133334) has the molecular formula C70H76BN2 and a molecular weight of 956.20 g/mol.

Molecular Properties

Compound NameCID 174133334
PubChem CID174133334
Molecular FormulaC70H76BN2
Molecular Weight956.20 g/mol
Exact Mass955.61
IUPAC Name—
SMILESCC(C)(C)c1ccc(N2C3=C([B]c4c2cc2c(c4-c4cc(C(C)(C)C)cc5c4[nH]c4ccc(C(C)(C)C)cc45)-c4ccccc4C2(C)C)C(C)(C)c2cc4c(cc23)C(C)(C)CCC4(C)C)c(-c2ccccc2)c1
InChIInChI=1S/C70H76BN2/c1-64(2,3)41-27-29-55-46(34-41)47-35-43(66(7,8)9)36-49(61(47)72-55)59-58-44-25-21-22-26-50(44)69(14,15)54(58)39-57-60(59)71-63-62(48-37-52-53(38-51(48)70(63,16)17)68(12,13)32-31-67(52,10)11)73(57)56-30-28-42(65(4,5)6)33-45(56)40-23-19-18-20-24-40/h18-30,33-39,72H,31-32H2,1-17H3
InChIKeyYJJCOXPTLLUBAA-UHFFFAOYSA-N
XLogP18.34
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.20
LogP ≤ 518.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-6,6,9,9,11,11-hexamethyl-7,8-dihydrobenzo[b]fluorene
CID 169030071
6,11-ditert-butyl-26-(4-tert-butyl-2-phenylphenyl)-31,31,34,34,38,38-hexamethyl-17-oxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.018,23.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),18,20,22,25(40),27(39),28,30(35),36-hexadecaene
CID 174130303
2-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,29,29-hexamethyl-15-phenyl-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.023,28]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene
CID 174123676
28-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-9,9,18,18,21,21-hexamethyl-25-oxa-37-thia-13,28-diaza-27-boraundecacyclo[25.14.1.02,10.03,8.012,42.014,26.015,24.017,22.029,41.030,38.031,36]dotetraconta-1,3,5,7,10,12(42),14(26),15,17(22),23,29(41),30(38),31,33,35,39-hexadecaene
CID 174128686
15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-24-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.018,23.033,42.036,41.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17(25),18,20,22,26,28,30,32(45),33(42),34,36,38,40-octadecaene
CID 174127650
CID 174133481
CID 174133481
34-(4-tert-butyl-2-phenylphenyl)-4,4,26,26,29,29-hexamethyl-15-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.05,10.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1(35),2,5,7,9,11,13(18),14,16,21(33),23,25(30),31-tridecaene
CID 174128602
17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)-9,9,25,25,28,28-hexamethyl-32-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,31.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(29),30-tridecaene
CID 174124575
14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21,24,24-tetramethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene
CID 167385930
15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-18-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.019,24.033,42.035,40.043,45]pentatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(44),28,30,32(45),33,35,37,39,41-octadecaene
CID 174130145
11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8,33,33,36,36,40,40-octamethyl-16-thia-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.029,41.030,39.032,37.013,45]pentatetraconta-9,11,13(45),14,17,19,21,23,25(44),27,29(41),30,32(37),38,42-pentadecaene
CID 174128791
5,5,8,8,12,12,16,16,19,19-decamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),10,13,15(20)-hexaene;2,7-ditert-butyl-9,9-dimethylfluorene
CID 159255668

Frequently Asked Questions

What is the IUPAC name of CID 174133334?
The IUPAC name of CID 174133334 (CID 174133334) is not available.
What is the SMILES notation for CID 174133334?
The canonical SMILES for CID 174133334 is CC(C)(C)c1ccc(N2C3=C([B]c4c2cc2c(c4-c4cc(C(C)(C)C)cc5c4[nH]c4ccc(C(C)(C)C)cc45)-c4ccccc4C2(C)C)C(C)(C)c2cc4c(cc23)C(C)(C)CCC4(C)C)c(-c2ccccc2)c1.
What is the InChIKey of CID 174133334?
The InChIKey is YJJCOXPTLLUBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H76BN2/c1-64(2,3)41-27-29-55-46(34-41)47-35-43(66(7,8)9)36-49(61(47)72-55)59-58-44-25-21-22-26-50(44)69(14,15)54(58)39-57-60(59)71-63-62(48-37-52-53(38-51(48)70(63,16)17)68(12,13)32-31-67(52,10)11)73(57)56-30-28-42(65(4,5)6)33-45(56)40-23-19-18-20-24-40/h18-30,33-39,72H,31-32H2,1-17H3.
What are the key properties of CID 174133334?
CID 174133334 has a molecular weight of 956.20 g/mol, XLogP of 18.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174133334 is sourced from PubChem (CID 174133334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).