1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(1-carbazol-9-yl-9,9-dimethylfluoren-4-yl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine

C75H71ClN4 — CID 176626904

IUPAC1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(1-carbazol-9-yl-9,9-dimethylfluoren-4-yl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(-n4c5ccccc5c5ccccc54)c4c3-c3ccccc3C4(C)C)c2Cl)cc1
InChIInChI=1S/C75H71ClN4/c1-72(2,3)50-34-40-55(41-35-50)78(56-42-36-51(37-43-56)73(4,5)6)67-48-58(77(53-24-14-12-15-25-53)54-26-16-13-17-27-54)49-68(71(67)76)79(57-44-38-52(39-45-57)74(7,8)9)65-46-47-66(70-69(65)61-30-18-21-31-62(61)75(70,10)11)80-63-32-22-19-28-59(63)60-29-20-23-33-64(60)80/h12-49H,1-11H3
InChIKeyCRLGTFGDHYNYKC-UHFFFAOYSA-N
MW1063.87 g/mol
LogP22.05
Rot. Bonds10

About 1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(1-carbazol-9-yl-9,9-dimethylfluoren-4-yl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine

1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(1-carbazol-9-yl-9,9-dimethylfluoren-4-yl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine (PubChem CID 176626904) has the molecular formula C75H71ClN4 and a molecular weight of 1063.87 g/mol. Its IUPAC name is 1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(1-carbazol-9-yl-9,9-dimethylfluoren-4-yl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine.

Molecular Properties

Compound Name1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(1-carbazol-9-yl-9,9-dimethylfluoren-4-yl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine
PubChem CID176626904
Molecular FormulaC75H71ClN4
Molecular Weight1063.87 g/mol
Exact Mass1062.54
IUPAC Name1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(1-carbazol-9-yl-9,9-dimethylfluoren-4-yl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(-n4c5ccccc5c5ccccc54)c4c3-c3ccccc3C4(C)C)c2Cl)cc1
InChIInChI=1S/C75H71ClN4/c1-72(2,3)50-34-40-55(41-35-50)78(56-42-36-51(37-43-56)73(4,5)6)67-48-58(77(53-24-14-12-15-25-53)54-26-16-13-17-27-54)49-68(71(67)76)79(57-44-38-52(39-45-57)74(7,8)9)65-46-47-66(70-69(65)61-30-18-21-31-62(61)75(70,10)11)80-63-32-22-19-28-59(63)60-29-20-23-33-64(60)80/h12-49H,1-11H3
InChIKeyCRLGTFGDHYNYKC-UHFFFAOYSA-N
XLogP22.05
TPSA14.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.87
LogP ≤ 522.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(1-carbazol-9-yl-9,9-dimethylfluoren-4-yl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine with MolForge

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Related Compounds

12-N',18-N'-bis(4-tert-butylphenyl)-26',26'-dimethyl-12-N',18-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-4-oxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine
CID 138735370
N-[4-(4-carbazol-9-ylnaphthalen-1-yl)phenyl]-N-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluoren-2-amine
CID 139568306
1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine
CID 162494576
1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,3-N-bis(4-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine
CID 167072947
N-(4-tert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine
CID 70893084
N-[3-(4-carbazol-9-ylnaphthalen-1-yl)phenyl]-N-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluoren-2-amine
CID 139568301
N-[4-(2-carbazol-9-ylphenyl)phenyl]-9,9-dimethyl-N-[3-phenyl-2-(2-phenylphenyl)phenyl]fluoren-1-amine
CID 168789356
5-[9-(4-tert-butylphenyl)carbazol-3-yl]-1-N-(9,9-dimethylfluoren-2-yl)-3-N-naphthalen-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine
CID 66838025
6-carbazol-9-yl-N-[3,5-ditert-butyl-4-(4-tert-butylphenyl)phenyl]-N-phenylpyren-1-amine
CID 167415283
N-(4-tert-butylphenyl)-9,9-dimethyl-N-phenylfluoren-3-amine
CID 167340405
N-[4-(5-carbazol-9-ylnaphthalen-1-yl)phenyl]-N-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluoren-2-amine
CID 139567856
N-(4-tert-butylphenyl)-9-(9,9-dimethylfluoren-2-yl)-N-triphenylen-2-ylcarbazol-2-amine
CID 126738644

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(1-carbazol-9-yl-9,9-dimethylfluoren-4-yl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine?
The IUPAC name of 1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(1-carbazol-9-yl-9,9-dimethylfluoren-4-yl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine (CID 176626904) is 1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(1-carbazol-9-yl-9,9-dimethylfluoren-4-yl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine.
What is the SMILES notation for 1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(1-carbazol-9-yl-9,9-dimethylfluoren-4-yl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine?
The canonical SMILES for 1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(1-carbazol-9-yl-9,9-dimethylfluoren-4-yl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(-n4c5ccccc5c5ccccc54)c4c3-c3ccccc3C4(C)C)c2Cl)cc1.
What is the InChIKey of 1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(1-carbazol-9-yl-9,9-dimethylfluoren-4-yl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine?
The InChIKey is CRLGTFGDHYNYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H71ClN4/c1-72(2,3)50-34-40-55(41-35-50)78(56-42-36-51(37-43-56)73(4,5)6)67-48-58(77(53-24-14-12-15-25-53)54-26-16-13-17-27-54)49-68(71(67)76)79(57-44-38-52(39-45-57)74(7,8)9)65-46-47-66(70-69(65)61-30-18-21-31-62(61)75(70,10)11)80-63-32-22-19-28-59(63)60-29-20-23-33-64(60)80/h12-49H,1-11H3.
What are the key properties of 1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(1-carbazol-9-yl-9,9-dimethylfluoren-4-yl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine?
1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(1-carbazol-9-yl-9,9-dimethylfluoren-4-yl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine has a molecular weight of 1063.87 g/mol, XLogP of 22.05, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(1-carbazol-9-yl-9,9-dimethylfluoren-4-yl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine is sourced from PubChem (CID 176626904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).