CID 174014599

C59H55BN — CID 174014599

IUPAC—
SMILESCc1cccc(C)c1-c1cc(-c2cccc3c2Nc2ccccc2C32c3ccccc3-c3ccccc32)c2c(c1)C1CC3(C)CCCCC3(C)c3cc(C(C)(C)C)cc(c31)[B]2
InChIInChI=1S/C59H55BN/c1-35-18-16-19-36(2)52(35)37-30-42(54-43(31-37)44-34-57(6)28-14-15-29-58(57,7)49-32-38(56(3,4)5)33-50(60-54)53(44)49)41-22-17-26-48-55(41)61-51-27-13-12-25-47(51)59(48)45-23-10-8-20-39(45)40-21-9-11-24-46(40)59/h8-13,16-27,30-33,44,61H,14-15,28-29,34H2,1-7H3
InChIKeyWNLDDPGGHLTHOX-UHFFFAOYSA-N
MW788.91 g/mol
LogP13.70
Rot. Bonds2

About CID 174014599

CID 174014599 (PubChem CID 174014599) has the molecular formula C59H55BN and a molecular weight of 788.91 g/mol.

Molecular Properties

Compound NameCID 174014599
PubChem CID174014599
Molecular FormulaC59H55BN
Molecular Weight788.91 g/mol
Exact Mass788.44
IUPAC Name—
SMILESCc1cccc(C)c1-c1cc(-c2cccc3c2Nc2ccccc2C32c3ccccc3-c3ccccc32)c2c(c1)C1CC3(C)CCCCC3(C)c3cc(C(C)(C)C)cc(c31)[B]2
InChIInChI=1S/C59H55BN/c1-35-18-16-19-36(2)52(35)37-30-42(54-43(31-37)44-34-57(6)28-14-15-29-58(57,7)49-32-38(56(3,4)5)33-50(60-54)53(44)49)41-22-17-26-48-55(41)61-51-27-13-12-25-47(51)59(48)45-23-10-8-20-39(45)40-21-9-11-24-46(40)59/h8-13,16-27,30-33,44,61H,14-15,28-29,34H2,1-7H3
InChIKeyWNLDDPGGHLTHOX-UHFFFAOYSA-N
XLogP13.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.91
LogP ≤ 513.70
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

CID 174018531
CID 174018531
CID 174018532
CID 174018532
CID 174017358
CID 174017358
CID 174014396
CID 174014396
CID 174133444
CID 174133444
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
4'-methyl-9,9'-spirobi[fluorene]
CID 91359179
spiro[10H-acridine-9,9'-fluorene]
CID 13293439
2'-(3,5-ditert-butylphenyl)spiro[cyclopentane-1,9'-fluorene]
CID 170924915
4-(9,9-dimethyl-10H-acridin-4-yl)-9,9-dimethyl-10H-acridine
CID 122400307
27-tert-butyl-30,35-dimethyl-23-(4-phenylphenyl)-3-oxa-23-aza-24-boradecacyclo[22.13.1.125,29.02,10.04,9.012,38.013,22.015,20.030,35.037,39]nonatriaconta-1,4,6,8,10,12(38),13,15,17,19,21,25,27,29(39)-tetradecaene
CID 174014901
2'-tert-butylspiro[cyclohexane-1,9'-fluorene]
CID 168798514

Frequently Asked Questions

What is the IUPAC name of CID 174014599?
The IUPAC name of CID 174014599 (CID 174014599) is not available.
What is the SMILES notation for CID 174014599?
The canonical SMILES for CID 174014599 is Cc1cccc(C)c1-c1cc(-c2cccc3c2Nc2ccccc2C32c3ccccc3-c3ccccc32)c2c(c1)C1CC3(C)CCCCC3(C)c3cc(C(C)(C)C)cc(c31)[B]2.
What is the InChIKey of CID 174014599?
The InChIKey is WNLDDPGGHLTHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H55BN/c1-35-18-16-19-36(2)52(35)37-30-42(54-43(31-37)44-34-57(6)28-14-15-29-58(57,7)49-32-38(56(3,4)5)33-50(60-54)53(44)49)41-22-17-26-48-55(41)61-51-27-13-12-25-47(51)59(48)45-23-10-8-20-39(45)40-21-9-11-24-46(40)59/h8-13,16-27,30-33,44,61H,14-15,28-29,34H2,1-7H3.
What are the key properties of CID 174014599?
CID 174014599 has a molecular weight of 788.91 g/mol, XLogP of 13.70, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174014599 is sourced from PubChem (CID 174014599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).