CID 174017358

C65H60BN2 — CID 174017358

IUPAC—
SMILESCC1(C)CCC(C)(C)c2cc(N3c4cc5c(cc4[B]c4c(-c6cccc7c6Nc6ccccc6C76c7ccccc7-c7ccccc76)cc(-c6ccccc6)cc43)C(C)(C)CCC5(C)C)ccc21
InChIInChI=1S/C65H60BN2/c1-61(2)31-32-62(3,4)52-37-42(29-30-49(52)61)68-57-39-54-53(63(5,6)33-34-64(54,7)8)38-55(57)66-59-46(35-41(36-58(59)68)40-19-10-9-11-20-40)45-23-18-27-51-60(45)67-56-28-17-16-26-50(56)65(51)47-24-14-12-21-43(47)44-22-13-15-25-48(44)65/h9-30,35-39,67H,31-34H2,1-8H3
InChIKeyXPMJFZMNJQCMIT-UHFFFAOYSA-N
MW880.02 g/mol
LogP15.58
Rot. Bonds3

About CID 174017358

CID 174017358 (PubChem CID 174017358) has the molecular formula C65H60BN2 and a molecular weight of 880.02 g/mol.

Molecular Properties

Compound NameCID 174017358
PubChem CID174017358
Molecular FormulaC65H60BN2
Molecular Weight880.02 g/mol
Exact Mass879.48
IUPAC Name—
SMILESCC1(C)CCC(C)(C)c2cc(N3c4cc5c(cc4[B]c4c(-c6cccc7c6Nc6ccccc6C76c7ccccc7-c7ccccc76)cc(-c6ccccc6)cc43)C(C)(C)CCC5(C)C)ccc21
InChIInChI=1S/C65H60BN2/c1-61(2)31-32-62(3,4)52-37-42(29-30-49(52)61)68-57-39-54-53(63(5,6)33-34-64(54,7)8)38-55(57)66-59-46(35-41(36-58(59)68)40-19-10-9-11-20-40)45-23-18-27-51-60(45)67-56-28-17-16-26-50(56)65(51)47-24-14-12-21-43(47)44-22-13-15-25-48(44)65/h9-30,35-39,67H,31-34H2,1-8H3
InChIKeyXPMJFZMNJQCMIT-UHFFFAOYSA-N
XLogP15.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.02
LogP ≤ 515.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,5,8,8-tetramethyl-N-(3-phenyl-5-spiro[10H-acridine-9,9'-fluorene]-4-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydronaphthalen-2-amine
CID 167133422
CID 174017433
CID 174017433
CID 174018532
CID 174018532
5,5,8,8,23,23,26,26-octamethyl-15-phenyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene
CID 164931317
CID 174014523
CID 174014523
CID 174017437
CID 174017437
CID 174014927
CID 174014927
12-(9,9-dimethylfluoren-3-yl)-5,5,8,8,15,22,22,25,25-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene
CID 167393765
CID 174015478
CID 174015478
18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-22-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
CID 167392002
CID 174014599
CID 174014599
10,10,24,24,27,27-hexamethyl-15-phenyl-31-(4-phenylphenyl)-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19,31-diaza-20-boraoctacyclo[18.11.1.03,11.04,9.012,32.013,18.021,30.023,28]dotriaconta-1(32),2,4,6,8,11,13(18),14,16,21,23(28),29-dodecaene
CID 174127840

Frequently Asked Questions

What is the IUPAC name of CID 174017358?
The IUPAC name of CID 174017358 (CID 174017358) is not available.
What is the SMILES notation for CID 174017358?
The canonical SMILES for CID 174017358 is CC1(C)CCC(C)(C)c2cc(N3c4cc5c(cc4[B]c4c(-c6cccc7c6Nc6ccccc6C76c7ccccc7-c7ccccc76)cc(-c6ccccc6)cc43)C(C)(C)CCC5(C)C)ccc21.
What is the InChIKey of CID 174017358?
The InChIKey is XPMJFZMNJQCMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H60BN2/c1-61(2)31-32-62(3,4)52-37-42(29-30-49(52)61)68-57-39-54-53(63(5,6)33-34-64(54,7)8)38-55(57)66-59-46(35-41(36-58(59)68)40-19-10-9-11-20-40)45-23-18-27-51-60(45)67-56-28-17-16-26-50(56)65(51)47-24-14-12-21-43(47)44-22-13-15-25-48(44)65/h9-30,35-39,67H,31-34H2,1-8H3.
What are the key properties of CID 174017358?
CID 174017358 has a molecular weight of 880.02 g/mol, XLogP of 15.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174017358 is sourced from PubChem (CID 174017358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).