CID 166084787

C55H30B11N — CID 166084787

IUPAC—
SMILES[B]c1cc2c(c([B])c1[B])-c1c(cc([B])c([B])c1[B])C21c2cc([B])c([B])c([B])c2-c2c([B])c([B])cc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)C(C)(C)c3ccccc3-4)c21
InChIInChI=1S/C55H30B11N/c1-53(2)29-11-7-5-9-25(29)27-15-13-23(17-31(27)53)67(24-14-16-28-26-10-6-8-12-30(26)54(3,4)32(28)18-24)40-22-39(59)46(60)44-43-35(21-38(58)49(63)52(43)66)55(45(40)44)33-19-36(56)47(61)50(64)41(33)42-34(55)20-37(57)48(62)51(42)65/h5-22H,1-4H3
InChIKeyVULCNKGUFZRAIN-UHFFFAOYSA-N
MW823.78 g/mol
LogP0.84
Rot. Bonds3

About CID 166084787

CID 166084787 (PubChem CID 166084787) has the molecular formula C55H30B11N and a molecular weight of 823.78 g/mol.

Molecular Properties

Compound NameCID 166084787
PubChem CID166084787
Molecular FormulaC55H30B11N
Molecular Weight823.78 g/mol
Exact Mass825.34
IUPAC Name—
SMILES[B]c1cc2c(c([B])c1[B])-c1c(cc([B])c([B])c1[B])C21c2cc([B])c([B])c([B])c2-c2c([B])c([B])cc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)C(C)(C)c3ccccc3-4)c21
InChIInChI=1S/C55H30B11N/c1-53(2)29-11-7-5-9-25(29)27-15-13-23(17-31(27)53)67(24-14-16-28-26-10-6-8-12-30(26)54(3,4)32(28)18-24)40-22-39(59)46(60)44-43-35(21-38(58)49(63)52(43)66)55(45(40)44)33-19-36(56)47(61)50(64)41(33)42-34(55)20-37(57)48(62)51(42)65/h5-22H,1-4H3
InChIKeyVULCNKGUFZRAIN-UHFFFAOYSA-N
XLogP0.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms67
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500823.78
LogP ≤ 50.84
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

2',7'-ditert-butyl-N,N-bis(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-1-amine
CID 142508986
N-[4-[4-[4-[4-[(9,9-dimethylfluoren-2-yl)-(9,9'-spirobi[fluorene]-1-yl)amino]phenyl]phenyl]phenyl]phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-1-amine
CID 155005492
CID 174067151
CID 174067151
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine
CID 58983323
N-(9,9-dimethylfluoren-2-yl)-8'-phenyl-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-2'-amine
CID 137448810
2-N,5-N-bis(9,9-dimethylfluoren-2-yl)-2-N,5-N-diphenyl-9,9'-spirobi[fluorene]-2,5-diamine
CID 137448787
bis(N,N-bis(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-2-amine);N-(9,9-dimethylfluoren-2-yl)-N-(9,9-dimethylfluoren-3-yl)-9,9'-spirobi[fluorene]-2-amine
CID 161294273
N-(9,9-dimethylfluoren-2-yl)-7,9,9-trimethyl-N-(7,9,9-trimethylfluoren-2-yl)fluoren-2-amine
CID 151367226
9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 11111910
2'-chloro-N-(9,9-dimethylfluoren-2-yl)-N-phenyl-9,9'-spirobi[fluorene]-4'-amine
CID 155003548
N-(9,9-dimethylfluoren-2-yl)-N-[4-(3,5-diphenylphenyl)phenyl]-9,9'-spirobi[fluorene]-1-amine
CID 168750038
N-(9,9-dimethylfluoren-2-yl)-N-spiro[fluorene-9,9'-xanthene]-2-ylspiro[fluorene-9,9'-xanthene]-1-amine
CID 138476291

Frequently Asked Questions

What is the IUPAC name of CID 166084787?
The IUPAC name of CID 166084787 (CID 166084787) is not available.
What is the SMILES notation for CID 166084787?
The canonical SMILES for CID 166084787 is [B]c1cc2c(c([B])c1[B])-c1c(cc([B])c([B])c1[B])C21c2cc([B])c([B])c([B])c2-c2c([B])c([B])cc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)C(C)(C)c3ccccc3-4)c21.
What is the InChIKey of CID 166084787?
The InChIKey is VULCNKGUFZRAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H30B11N/c1-53(2)29-11-7-5-9-25(29)27-15-13-23(17-31(27)53)67(24-14-16-28-26-10-6-8-12-30(26)54(3,4)32(28)18-24)40-22-39(59)46(60)44-43-35(21-38(58)49(63)52(43)66)55(45(40)44)33-19-36(56)47(61)50(64)41(33)42-34(55)20-37(57)48(62)51(42)65/h5-22H,1-4H3.
What are the key properties of CID 166084787?
CID 166084787 has a molecular weight of 823.78 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166084787 is sourced from PubChem (CID 166084787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).