N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)-9-ethyl-6-isocyano-N-phenylcarbazol-3-amine

C54H47N3 — CID 169286094

IUPACN-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)-9-ethyl-6-isocyano-N-phenylcarbazol-3-amine
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(N(c3ccccc3)c3ccc4c(c3)C3(c5ccccc5-4)c4cc(C(C)(C)C)ccc4-c4ccc(C(C)(C)C)cc43)ccc1n2CC
InChIInChI=1S/C54H47N3/c1-9-56-50-27-21-36(55-8)31-44(50)45-32-38(23-28-51(45)56)57(37-15-11-10-12-16-37)39-22-26-43-40-17-13-14-18-46(40)54(49(43)33-39)47-29-34(52(2,3)4)19-24-41(47)42-25-20-35(30-48(42)54)53(5,6)7/h10-33H,9H2,1-7H3
InChIKeyYWEGAIHRWMDZAR-UHFFFAOYSA-N
MW737.99 g/mol
LogP14.77
Rot. Bonds4

About N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)-9-ethyl-6-isocyano-N-phenylcarbazol-3-amine

N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)-9-ethyl-6-isocyano-N-phenylcarbazol-3-amine (PubChem CID 169286094) has the molecular formula C54H47N3 and a molecular weight of 737.99 g/mol. Its IUPAC name is N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)-9-ethyl-6-isocyano-N-phenylcarbazol-3-amine.

Molecular Properties

Compound NameN-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)-9-ethyl-6-isocyano-N-phenylcarbazol-3-amine
PubChem CID169286094
Molecular FormulaC54H47N3
Molecular Weight737.99 g/mol
Exact Mass737.38
IUPAC NameN-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)-9-ethyl-6-isocyano-N-phenylcarbazol-3-amine
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(N(c3ccccc3)c3ccc4c(c3)C3(c5ccccc5-4)c4cc(C(C)(C)C)ccc4-c4ccc(C(C)(C)C)cc43)ccc1n2CC
InChIInChI=1S/C54H47N3/c1-9-56-50-27-21-36(55-8)31-44(50)45-32-38(23-28-51(45)56)57(37-15-11-10-12-16-37)39-22-26-43-40-17-13-14-18-46(40)54(49(43)33-39)47-29-34(52(2,3)4)19-24-41(47)42-25-20-35(30-48(42)54)53(5,6)7/h10-33H,9H2,1-7H3
InChIKeyYWEGAIHRWMDZAR-UHFFFAOYSA-N
XLogP14.77
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.99
LogP ≤ 514.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-N'-[4-[4-(N-[2,7-ditert-butyl-7'-(N-phenylanilino)-9,9'-spirobi[fluorene]-2'-yl]anilino)phenyl]phenyl]-2-N,2-N,2-N',7-N,7-N,7-N',7-N'-heptakis-phenyl-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 130271595
bis(N-(4-carbazol-9-ylphenyl)-2',7'-dimethyl-N-phenyl-9,9'-spirobi[fluorene]-2-amine);2',7'-ditert-butyl-N-(4-carbazol-9-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-2-amine
CID 157386600
4-[(9,9-diphenylfluoren-2-yl)-[6-(N-(9,9-diphenylfluoren-2-yl)-4-isocyanoanilino)-9-phenylcarbazol-3-yl]amino]benzonitrile
CID 123836837
2-N,7-N-bis(9-ethyl-6-phenylsulfanylcarbazol-3-yl)-2-N,7-N-diphenylspiro[fluorene-9,9'-thioxanthene]-2,7-diamine
CID 146553754
2-N',7-N'-bis(4-tert-butylphenyl)-2-N',7-N'-bis(3-methylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine
CID 153485901
N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]-2-tert-butyl-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2'-amine
CID 177067157
N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]-2,7,7'-tritert-butyl-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2'-amine
CID 177066973
9-(3-tert-butylphenyl)-N-[9-(3-tert-butylphenyl)-9-phenylfluoren-2-yl]-N,9-diphenylfluoren-2-amine
CID 177067246
2-N',7-N'-bis(9-ethylcarbazol-2-yl)-2-N',7-N'-bis(4-methoxyphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine
CID 146553016
N-(5'-tert-butyl-12',12'-dimethylspiro[fluorene-9,8'-tetracyclo[7.5.0.02,7.011,13]tetradeca-1(14),2(7),3,5,9,11(13)-hexaene]-2-yl)-N-phenylspiro[fluorene-9,9'-xanthene]-2-amine
CID 118446636
2',7'-ditert-butyl-N,N-bis(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 174284062
2',7'-ditert-butyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 162363447

Frequently Asked Questions

What is the IUPAC name of N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)-9-ethyl-6-isocyano-N-phenylcarbazol-3-amine?
The IUPAC name of N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)-9-ethyl-6-isocyano-N-phenylcarbazol-3-amine (CID 169286094) is N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)-9-ethyl-6-isocyano-N-phenylcarbazol-3-amine.
What is the SMILES notation for N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)-9-ethyl-6-isocyano-N-phenylcarbazol-3-amine?
The canonical SMILES for N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)-9-ethyl-6-isocyano-N-phenylcarbazol-3-amine is [C-]#[N+]c1ccc2c(c1)c1cc(N(c3ccccc3)c3ccc4c(c3)C3(c5ccccc5-4)c4cc(C(C)(C)C)ccc4-c4ccc(C(C)(C)C)cc43)ccc1n2CC.
What is the InChIKey of N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)-9-ethyl-6-isocyano-N-phenylcarbazol-3-amine?
The InChIKey is YWEGAIHRWMDZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H47N3/c1-9-56-50-27-21-36(55-8)31-44(50)45-32-38(23-28-51(45)56)57(37-15-11-10-12-16-37)39-22-26-43-40-17-13-14-18-46(40)54(49(43)33-39)47-29-34(52(2,3)4)19-24-41(47)42-25-20-35(30-48(42)54)53(5,6)7/h10-33H,9H2,1-7H3.
What are the key properties of N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)-9-ethyl-6-isocyano-N-phenylcarbazol-3-amine?
N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)-9-ethyl-6-isocyano-N-phenylcarbazol-3-amine has a molecular weight of 737.99 g/mol, XLogP of 14.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)-9-ethyl-6-isocyano-N-phenylcarbazol-3-amine is sourced from PubChem (CID 169286094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).