CID 174099797

C43H34B5N — CID 174099797

IUPAC—
SMILES[B]c1c([B])c([B])c(N(c2ccc3c(c2)C2(c4ccccc4-3)C3CC4CC(C3)CC2C4)c2cccc3c2-c2ccccc2C3(C)C)c([B])c1[B]
InChIInChI=1S/C43H34B5N/c1-42(2)30-10-5-4-9-29(30)35-32(42)12-7-13-34(35)49(41-39(47)37(45)36(44)38(46)40(41)48)26-14-15-28-27-8-3-6-11-31(27)43(33(28)21-26)24-17-22-16-23(19-24)20-25(43)18-22/h3-15,21-25H,16-20H2,1-2H3
InChIKeyHIGXEFNZPMDGRE-UHFFFAOYSA-N
MW618.81 g/mol
LogP5.15
Rot. Bonds3

About CID 174099797

CID 174099797 (PubChem CID 174099797) has the molecular formula C43H34B5N and a molecular weight of 618.81 g/mol.

Molecular Properties

Compound NameCID 174099797
PubChem CID174099797
Molecular FormulaC43H34B5N
Molecular Weight618.81 g/mol
Exact Mass619.32
IUPAC Name—
SMILES[B]c1c([B])c([B])c(N(c2ccc3c(c2)C2(c4ccccc4-3)C3CC4CC(C3)CC2C4)c2cccc3c2-c2ccccc2C3(C)C)c([B])c1[B]
InChIInChI=1S/C43H34B5N/c1-42(2)30-10-5-4-9-29(30)35-32(42)12-7-13-34(35)49(41-39(47)37(45)36(44)38(46)40(41)48)26-14-15-28-27-8-3-6-11-31(27)43(33(28)21-26)24-17-22-16-23(19-24)20-25(43)18-22/h3-15,21-25H,16-20H2,1-2H3
InChIKeyHIGXEFNZPMDGRE-UHFFFAOYSA-N
XLogP5.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.81
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine
CID 170143589
N-naphthalen-2-yl-N-spiro[adamantane-2,9'-fluorene]-2'-ylspiro[adamantane-2,9'-fluorene]-4'-amine
CID 168722460
N-(9,9-dimethylfluoren-4-yl)-N-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine
CID 176595472
9,9-dimethyl-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)fluoren-4-amine
CID 176595342
N-(9,9-dimethylfluoren-2-yl)-N-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-amine
CID 176596082
6-N-(9,9-dimethylfluoren-2-yl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine
CID 156533302
N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-(9-methyl-9-phenylfluoren-4-yl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 170218070
N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(9-methyl-9-phenylfluoren-4-yl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 170217298
N-(4-naphthalen-1-ylphenyl)-N-spiro[adamantane-2,9'-fluorene]-2'-ylspiro[adamantane-2,9'-fluorene]-4'-amine
CID 168722937
N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-(9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene]-4'-amine
CID 160744068
N-(9,9-dimethylfluoren-2-yl)-N-spiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-4-yldibenzofuran-3-amine
CID 167056502
N-(9,9-dimethylfluoren-2-yl)-5'-phenyl-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 170085165

Frequently Asked Questions

What is the IUPAC name of CID 174099797?
The IUPAC name of CID 174099797 (CID 174099797) is not available.
What is the SMILES notation for CID 174099797?
The canonical SMILES for CID 174099797 is [B]c1c([B])c([B])c(N(c2ccc3c(c2)C2(c4ccccc4-3)C3CC4CC(C3)CC2C4)c2cccc3c2-c2ccccc2C3(C)C)c([B])c1[B].
What is the InChIKey of CID 174099797?
The InChIKey is HIGXEFNZPMDGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34B5N/c1-42(2)30-10-5-4-9-29(30)35-32(42)12-7-13-34(35)49(41-39(47)37(45)36(44)38(46)40(41)48)26-14-15-28-27-8-3-6-11-31(27)43(33(28)21-26)24-17-22-16-23(19-24)20-25(43)18-22/h3-15,21-25H,16-20H2,1-2H3.
What are the key properties of CID 174099797?
CID 174099797 has a molecular weight of 618.81 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174099797 is sourced from PubChem (CID 174099797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).