5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-bis(3-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-5,9-diamine

C63H56N2 — CID 167178435

IUPAC5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-bis(3-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-5,9-diamine
SMILESCc1cccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(N(c4ccc(C(C)(C)C)cc4)c4cccc(C)c4)c4ccccc4c2-3)c1
InChIInChI=1S/C63H56N2/c1-41-17-15-19-47(37-41)64(45-31-27-43(28-32-45)61(3,4)5)49-35-36-54-57(39-49)63(55-25-13-11-21-50(55)51-22-12-14-26-56(51)63)58-40-59(52-23-9-10-24-53(52)60(54)58)65(48-20-16-18-42(2)38-48)46-33-29-44(30-34-46)62(6,7)8/h9-40H,1-8H3
InChIKeyICJWGOJMLXGYEJ-UHFFFAOYSA-N
MW841.15 g/mol
LogP17.33
Rot. Bonds6

About 5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-bis(3-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-5,9-diamine

5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-bis(3-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-5,9-diamine (PubChem CID 167178435) has the molecular formula C63H56N2 and a molecular weight of 841.15 g/mol. Its IUPAC name is 5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-bis(3-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-5,9-diamine.

Molecular Properties

Compound Name5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-bis(3-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-5,9-diamine
PubChem CID167178435
Molecular FormulaC63H56N2
Molecular Weight841.15 g/mol
Exact Mass840.44
IUPAC Name5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-bis(3-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-5,9-diamine
SMILESCc1cccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(N(c4ccc(C(C)(C)C)cc4)c4cccc(C)c4)c4ccccc4c2-3)c1
InChIInChI=1S/C63H56N2/c1-41-17-15-19-47(37-41)64(45-31-27-43(28-32-45)61(3,4)5)49-35-36-54-57(39-49)63(55-25-13-11-21-50(55)51-22-12-14-26-56(51)63)58-40-59(52-23-9-10-24-53(52)60(54)58)65(48-20-16-18-42(2)38-48)46-33-29-44(30-34-46)62(6,7)8/h9-40H,1-8H3
InChIKeyICJWGOJMLXGYEJ-UHFFFAOYSA-N
XLogP17.33
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.15
LogP ≤ 517.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-N',7-N'-bis(4-tert-butylphenyl)-2-N',7-N'-bis(3-methylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine
CID 153485901
5-N,5-N,9-N,9-N-tetraphenylspiro[benzo[c]fluorene-7,9'-fluorene]-5,9-diamine
CID 59755274
2-N'-(9,9-dimethylfluoren-2-yl)-2-N',5-N,5-N-triphenylspiro[benzo[c]fluorene-7,9'-fluorene]-2',5-diamine
CID 168775359
2-N',5-N,5-N-triphenyl-2-N'-(4-phenylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-2',5-diamine
CID 168775192
2',7'-ditert-butyl-N-(9,9-dimethylfluoren-4-yl)-N-(3-methylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 156556780
N-(9,9-dimethylfluoren-2-yl)-N-[4-(4-methylphenyl)phenyl]spiro[benzo[c]fluorene-7,9'-fluorene]-5-amine
CID 145144997
N-(3-methylphenyl)-N-phenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-17'-amine
CID 137494910
7-tert-butyl-7-[7-tert-butyl-5,9-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-tert-butylphenyl)benzo[c]fluorene-5,9-diamine
CID 134432693
5-N',9-N'-bis(4-tert-butylphenyl)-9-N'-(3,5-dimethylphenyl)-5-N'-(4-methylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine
CID 165053097
5-N,9-N-bis(3-methylphenyl)-5-N,9-N-diphenyl-7,7-bis(trimethylsilyl)benzo[c]fluorene-5,9-diamine
CID 140738274
5-N',9-N'-bis(4-tert-butylphenyl)-9-N'-(4-methylphenyl)-5-N'-[4-(trimethyl-λ4-sulfanyl)phenyl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-5',9'-diamine
CID 145003671
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

Frequently Asked Questions

What is the IUPAC name of 5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-bis(3-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-5,9-diamine?
The IUPAC name of 5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-bis(3-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-5,9-diamine (CID 167178435) is 5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-bis(3-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-5,9-diamine.
What is the SMILES notation for 5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-bis(3-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-5,9-diamine?
The canonical SMILES for 5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-bis(3-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-5,9-diamine is Cc1cccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(N(c4ccc(C(C)(C)C)cc4)c4cccc(C)c4)c4ccccc4c2-3)c1.
What is the InChIKey of 5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-bis(3-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-5,9-diamine?
The InChIKey is ICJWGOJMLXGYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H56N2/c1-41-17-15-19-47(37-41)64(45-31-27-43(28-32-45)61(3,4)5)49-35-36-54-57(39-49)63(55-25-13-11-21-50(55)51-22-12-14-26-56(51)63)58-40-59(52-23-9-10-24-53(52)60(54)58)65(48-20-16-18-42(2)38-48)46-33-29-44(30-34-46)62(6,7)8/h9-40H,1-8H3.
What are the key properties of 5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-bis(3-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-5,9-diamine?
5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-bis(3-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-5,9-diamine has a molecular weight of 841.15 g/mol, XLogP of 17.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-bis(3-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-5,9-diamine is sourced from PubChem (CID 167178435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).