5-N',9-N'-bis(6-methyl-3-pyridinyl)-5-N',9-N'-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-5',9'-diamine

C67H46N4S — CID 126632950

IUPAC5-N',9-N'-bis(6-methyl-3-pyridinyl)-5-N',9-N'-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-5',9'-diamine
SMILESCc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(N(c4ccc(-c5ccccc5)cc4)c4ccc(C)nc4)c4c(sc5ccccc54)c2-3)cn1
InChIInChI=1S/C67H46N4S/c1-43-25-31-52(41-68-43)70(49-33-27-47(28-34-49)45-15-5-3-6-16-45)51-37-38-56-60(39-51)67(58-22-12-9-19-54(58)55-20-10-13-23-59(55)67)61-40-62(65-57-21-11-14-24-63(57)72-66(65)64(56)61)71(53-32-26-44(2)69-42-53)50-35-29-48(30-36-50)46-17-7-4-8-18-46/h3-42H,1-2H3
InChIKeyLCTZKSFVXYEXPI-UHFFFAOYSA-N
MW939.20 g/mol
LogP18.08
Rot. Bonds8

About 5-N',9-N'-bis(6-methyl-3-pyridinyl)-5-N',9-N'-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-5',9'-diamine

5-N',9-N'-bis(6-methyl-3-pyridinyl)-5-N',9-N'-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-5',9'-diamine (PubChem CID 126632950) has the molecular formula C67H46N4S and a molecular weight of 939.20 g/mol. Its IUPAC name is 5-N',9-N'-bis(6-methyl-3-pyridinyl)-5-N',9-N'-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-5',9'-diamine.

Molecular Properties

Compound Name5-N',9-N'-bis(6-methyl-3-pyridinyl)-5-N',9-N'-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-5',9'-diamine
PubChem CID126632950
Molecular FormulaC67H46N4S
Molecular Weight939.20 g/mol
Exact Mass938.34
IUPAC Name5-N',9-N'-bis(6-methyl-3-pyridinyl)-5-N',9-N'-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-5',9'-diamine
SMILESCc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(N(c4ccc(-c5ccccc5)cc4)c4ccc(C)nc4)c4c(sc5ccccc54)c2-3)cn1
InChIInChI=1S/C67H46N4S/c1-43-25-31-52(41-68-43)70(49-33-27-47(28-34-49)45-15-5-3-6-16-45)51-37-38-56-60(39-51)67(58-22-12-9-19-54(58)55-20-10-13-23-59(55)67)61-40-62(65-57-21-11-14-24-63(57)72-66(65)64(56)61)71(53-32-26-44(2)69-42-53)50-35-29-48(30-36-50)46-17-7-4-8-18-46/h3-42H,1-2H3
InChIKeyLCTZKSFVXYEXPI-UHFFFAOYSA-N
XLogP18.08
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.20
LogP ≤ 518.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-N',9-N'-bis(6-methyl-3-pyridinyl)-5-N',9-N'-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-5',9'-diamine with MolForge

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Related Compounds

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
2'-phenyl-N,N-bis(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene-14,9'-fluorene]-11-amine
CID 134195004
N-[3-methyl-4-(2-methylphenyl)phenyl]-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene-14,9'-fluorene]-11-amine
CID 122504095
N,N-bis(4-phenylphenyl)spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-amine
CID 130462449
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-amine
CID 121391793
7,7-dimethyl-5-N,9-N-bis(6-methyl-3-pyridinyl)-5-N,9-N-bis(4-phenylphenyl)benzo[c]fluorene-5,9-diamine
CID 139397270
N,N-bis(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-5-amine;15,15-dimethyl-N,N-bis(4-phenylphenyl)-4-thiaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17,19,21,23,25,27-tridecaen-12-amine;12,12-dimethyl-9-phenyl-N,N-bis(4-phenylphenyl)-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-15-amine
CID 162129306
N-(4-dibenzothiophen-4-ylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 168789441
N-[4-(4-methylphenyl)phenyl]-N-phenylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-2-amine;N-(2-methylphenyl)-N-phenylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-2-amine;N-(3-methylphenyl)-N-phenylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-2-amine;N-(4-methylphenyl)-N-phenylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-2-amine
CID 159179236
2-N',5-N,5-N-triphenyl-2-N'-(4-phenylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-2',5-diamine
CID 168775192
N-(2-dibenzothiophen-1-yl-3-phenylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-2-amine
CID 167293356
N-(4-dibenzothiophen-1-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-5'-phenyl-9,9'-spirobi[fluorene]-2'-amine
CID 137448805

Frequently Asked Questions

What is the IUPAC name of 5-N',9-N'-bis(6-methyl-3-pyridinyl)-5-N',9-N'-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-5',9'-diamine?
The IUPAC name of 5-N',9-N'-bis(6-methyl-3-pyridinyl)-5-N',9-N'-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-5',9'-diamine (CID 126632950) is 5-N',9-N'-bis(6-methyl-3-pyridinyl)-5-N',9-N'-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-5',9'-diamine.
What is the SMILES notation for 5-N',9-N'-bis(6-methyl-3-pyridinyl)-5-N',9-N'-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-5',9'-diamine?
The canonical SMILES for 5-N',9-N'-bis(6-methyl-3-pyridinyl)-5-N',9-N'-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-5',9'-diamine is Cc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(N(c4ccc(-c5ccccc5)cc4)c4ccc(C)nc4)c4c(sc5ccccc54)c2-3)cn1.
What is the InChIKey of 5-N',9-N'-bis(6-methyl-3-pyridinyl)-5-N',9-N'-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-5',9'-diamine?
The InChIKey is LCTZKSFVXYEXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H46N4S/c1-43-25-31-52(41-68-43)70(49-33-27-47(28-34-49)45-15-5-3-6-16-45)51-37-38-56-60(39-51)67(58-22-12-9-19-54(58)55-20-10-13-23-59(55)67)61-40-62(65-57-21-11-14-24-63(57)72-66(65)64(56)61)71(53-32-26-44(2)69-42-53)50-35-29-48(30-36-50)46-17-7-4-8-18-46/h3-42H,1-2H3.
What are the key properties of 5-N',9-N'-bis(6-methyl-3-pyridinyl)-5-N',9-N'-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-5',9'-diamine?
5-N',9-N'-bis(6-methyl-3-pyridinyl)-5-N',9-N'-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-5',9'-diamine has a molecular weight of 939.20 g/mol, XLogP of 18.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N',9-N'-bis(6-methyl-3-pyridinyl)-5-N',9-N'-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-5',9'-diamine is sourced from PubChem (CID 126632950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).