CID 174119428

C70H68BN2O — CID 174119428

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2c4c5c(c6cc(C(C)(C)C)ccc6n5-c5cc6c(cc5[B]4)C(C)(C)c4ccccc4-6)c4oc5ccccc5c24)-c2cc4c(cc2C3(C)C)C(C)(C)CCC4(C)C)cc1
InChIInChI=1S/C70H68BN2O/c1-65(2,3)38-23-26-40(27-24-38)72-55-37-51-43(44-33-52-53(35-49(44)70(51,13)14)68(9,10)30-29-67(52,7)8)32-46(55)59-60-42-20-16-18-22-58(42)74-64(60)61-47-31-39(66(4,5)6)25-28-56(47)73-57-34-45-41-19-15-17-21-48(41)69(11,12)50(45)36-54(57)71-62(59)63(61)73/h15-28,31-37,72H,29-30H2,1-14H3
InChIKeyPNEIDUADOLTKJR-UHFFFAOYSA-N
MW964.14 g/mol
LogP17.62
Rot. Bonds3

About CID 174119428

CID 174119428 (PubChem CID 174119428) has the molecular formula C70H68BN2O and a molecular weight of 964.14 g/mol.

Molecular Properties

Compound NameCID 174119428
PubChem CID174119428
Molecular FormulaC70H68BN2O
Molecular Weight964.14 g/mol
Exact Mass963.54
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2c4c5c(c6cc(C(C)(C)C)ccc6n5-c5cc6c(cc5[B]4)C(C)(C)c4ccccc4-6)c4oc5ccccc5c24)-c2cc4c(cc2C3(C)C)C(C)(C)CCC4(C)C)cc1
InChIInChI=1S/C70H68BN2O/c1-65(2,3)38-23-26-40(27-24-38)72-55-37-51-43(44-33-52-53(35-49(44)70(51,13)14)68(9,10)30-29-67(52,7)8)32-46(55)59-60-42-20-16-18-22-58(42)74-64(60)61-47-31-39(66(4,5)6)25-28-56(47)73-57-34-45-41-19-15-17-21-48(41)69(11,12)50(45)36-54(57)71-62(59)63(61)73/h15-28,31-37,72H,29-30H2,1-14H3
InChIKeyPNEIDUADOLTKJR-UHFFFAOYSA-N
XLogP17.62
TPSA30.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.14
LogP ≤ 517.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 174119886
CID 174119886
CID 174120131
CID 174120131
CID 174127382
CID 174127382
CID 174120893
CID 174120893
CID 174113883
CID 174113883
CID 174119493
CID 174119493
CID 174130753
CID 174130753
CID 174118929
CID 174118929
CID 174119495
CID 174119495
CID 174113746
CID 174113746
CID 174120671
CID 174120671
48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21,34,34-hexamethyl-3,25-dioxa-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.04,9.011,52.012,28.014,26.015,24.017,22.031,43.033,41.035,40.044,51.045,50]dopentaconta-1(51),2(10),4,6,8,11(52),12(28),13,15,17(22),23,26,31,33(41),35,37,39,42,45(50),46,48-henicosaene
CID 174119426

Frequently Asked Questions

What is the IUPAC name of CID 174119428?
The IUPAC name of CID 174119428 (CID 174119428) is not available.
What is the SMILES notation for CID 174119428?
The canonical SMILES for CID 174119428 is CC(C)(C)c1ccc(Nc2cc3c(cc2-c2c4c5c(c6cc(C(C)(C)C)ccc6n5-c5cc6c(cc5[B]4)C(C)(C)c4ccccc4-6)c4oc5ccccc5c24)-c2cc4c(cc2C3(C)C)C(C)(C)CCC4(C)C)cc1.
What is the InChIKey of CID 174119428?
The InChIKey is PNEIDUADOLTKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H68BN2O/c1-65(2,3)38-23-26-40(27-24-38)72-55-37-51-43(44-33-52-53(35-49(44)70(51,13)14)68(9,10)30-29-67(52,7)8)32-46(55)59-60-42-20-16-18-22-58(42)74-64(60)61-47-31-39(66(4,5)6)25-28-56(47)73-57-34-45-41-19-15-17-21-48(41)69(11,12)50(45)36-54(57)71-62(59)63(61)73/h15-28,31-37,72H,29-30H2,1-14H3.
What are the key properties of CID 174119428?
CID 174119428 has a molecular weight of 964.14 g/mol, XLogP of 17.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174119428 is sourced from PubChem (CID 174119428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).