2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-1-N-[3-[6-(4-tert-butyl-2-pyridinyl)spiro[6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene-14,9'-thioxanthene]-3-yl]oxyphenyl]-2-N-methylbenzene-1,2-diamine

C77H74N4OS — CID 176843825

IUPAC2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-1-N-[3-[6-(4-tert-butyl-2-pyridinyl)spiro[6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene-14,9'-thioxanthene]-3-yl]oxyphenyl]-2-N-methylbenzene-1,2-diamine
SMILESCN(c1ccccc1Nc1cccc(Oc2cc3c4c5c(cccc5n(-c5cc(C(C)(C)C)ccn5)c4c2)C32c3ccccc3Sc3ccccc32)c1)c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C77H74N4OS/c1-73(2,3)50-37-38-78-69(44-50)81-65-34-24-31-61-70(65)71-62(77(61)59-29-17-21-35-67(59)83-68-36-22-18-30-60(68)77)46-56(47-66(71)81)82-55-28-23-27-54(45-55)79-63-32-19-20-33-64(63)80(13)72-57(48-25-15-14-16-26-48)42-53(76(10,11)12)43-58(72)49-39-51(74(4,5)6)41-52(40-49)75(7,8)9/h14-47,79H,1-13H3
InChIKeyMDOTYSRZCSIXBK-UHFFFAOYSA-N
MW1103.53 g/mol
LogP21.17
Rot. Bonds9

About 2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-1-N-[3-[6-(4-tert-butyl-2-pyridinyl)spiro[6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene-14,9'-thioxanthene]-3-yl]oxyphenyl]-2-N-methylbenzene-1,2-diamine

2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-1-N-[3-[6-(4-tert-butyl-2-pyridinyl)spiro[6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene-14,9'-thioxanthene]-3-yl]oxyphenyl]-2-N-methylbenzene-1,2-diamine (PubChem CID 176843825) has the molecular formula C77H74N4OS and a molecular weight of 1103.53 g/mol. Its IUPAC name is 2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-1-N-[3-[6-(4-tert-butyl-2-pyridinyl)spiro[6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene-14,9'-thioxanthene]-3-yl]oxyphenyl]-2-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-1-N-[3-[6-(4-tert-butyl-2-pyridinyl)spiro[6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene-14,9'-thioxanthene]-3-yl]oxyphenyl]-2-N-methylbenzene-1,2-diamine
PubChem CID176843825
Molecular FormulaC77H74N4OS
Molecular Weight1103.53 g/mol
Exact Mass1102.56
IUPAC Name2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-1-N-[3-[6-(4-tert-butyl-2-pyridinyl)spiro[6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene-14,9'-thioxanthene]-3-yl]oxyphenyl]-2-N-methylbenzene-1,2-diamine
SMILESCN(c1ccccc1Nc1cccc(Oc2cc3c4c5c(cccc5n(-c5cc(C(C)(C)C)ccn5)c4c2)C32c3ccccc3Sc3ccccc32)c1)c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C77H74N4OS/c1-73(2,3)50-37-38-78-69(44-50)81-65-34-24-31-61-70(65)71-62(77(61)59-29-17-21-35-67(59)83-68-36-22-18-30-60(68)77)46-56(47-66(71)81)82-55-28-23-27-54(45-55)79-63-32-19-20-33-64(63)80(13)72-57(48-25-15-14-16-26-48)42-53(76(10,11)12)43-58(72)49-39-51(74(4,5)6)41-52(40-49)75(7,8)9/h14-47,79H,1-13H3
InChIKeyMDOTYSRZCSIXBK-UHFFFAOYSA-N
XLogP21.17
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.53
LogP ≤ 521.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-1-N-[3-[6-(4-tert-butyl-2-pyridinyl)spiro[6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene-14,9'-thioxanthene]-3-yl]oxyphenyl]-2-N-methylbenzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-[3-[[6-(4-tert-butyl-2-pyridinyl)-14,14-diphenyl-6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-3-yl]oxy]phenyl]-2-N-(2,6-diphenylphenyl)-2-N-methylbenzene-1,2-diamine
CID 176843949
1-N-[3-[6-(4-tert-butyl-2-pyridinyl)spiro[6-aza-14-germatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene-14,10'-benzo[b][1,4]benzothiagermine]-3-yl]oxyphenyl]-2-N-(2,6-diphenylphenyl)-2-N-methylbenzene-1,2-diamine
CID 176843534
CID 176843824
CID 176843824
3-(3-bromophenoxy)-6-(4-tert-butyl-2-pyridinyl)-14,14-dimethyl-6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene
CID 176843740
1-N-[3-[[9-(4-tert-butyl-2-pyridinyl)-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaen-6-yl]oxy]phenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine
CID 176844591
3-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(4-tert-butyl-2-pyridinyl)-14-methyl-6-aza-14-boratetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7,9,11-hexaene
CID 176843569
CID 176843478
CID 176843478
3-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-14-(4-tert-butyl-2-pyridinyl)-6,6-dimethyl-6λ4-selena-14-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene
CID 176843739
CID 176843545
CID 176843545
1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2-N-(trideuteriomethyl)benzene-1,2-diamine
CID 164725490
1-N-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2-N-(14,14,22,22-tetramethyl-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-yl)benzene-1,2-diamine
CID 169294312
3-N-[3-tert-butyl-5-[7-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-N-[3-(2,6-dimethylphenyl)phenyl]-3-N-methylpyridine-3,4-diamine
CID 169057134

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-1-N-[3-[6-(4-tert-butyl-2-pyridinyl)spiro[6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene-14,9'-thioxanthene]-3-yl]oxyphenyl]-2-N-methylbenzene-1,2-diamine?
The IUPAC name of 2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-1-N-[3-[6-(4-tert-butyl-2-pyridinyl)spiro[6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene-14,9'-thioxanthene]-3-yl]oxyphenyl]-2-N-methylbenzene-1,2-diamine (CID 176843825) is 2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-1-N-[3-[6-(4-tert-butyl-2-pyridinyl)spiro[6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene-14,9'-thioxanthene]-3-yl]oxyphenyl]-2-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-1-N-[3-[6-(4-tert-butyl-2-pyridinyl)spiro[6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene-14,9'-thioxanthene]-3-yl]oxyphenyl]-2-N-methylbenzene-1,2-diamine?
The canonical SMILES for 2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-1-N-[3-[6-(4-tert-butyl-2-pyridinyl)spiro[6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene-14,9'-thioxanthene]-3-yl]oxyphenyl]-2-N-methylbenzene-1,2-diamine is CN(c1ccccc1Nc1cccc(Oc2cc3c4c5c(cccc5n(-c5cc(C(C)(C)C)ccn5)c4c2)C32c3ccccc3Sc3ccccc32)c1)c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of 2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-1-N-[3-[6-(4-tert-butyl-2-pyridinyl)spiro[6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene-14,9'-thioxanthene]-3-yl]oxyphenyl]-2-N-methylbenzene-1,2-diamine?
The InChIKey is MDOTYSRZCSIXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H74N4OS/c1-73(2,3)50-37-38-78-69(44-50)81-65-34-24-31-61-70(65)71-62(77(61)59-29-17-21-35-67(59)83-68-36-22-18-30-60(68)77)46-56(47-66(71)81)82-55-28-23-27-54(45-55)79-63-32-19-20-33-64(63)80(13)72-57(48-25-15-14-16-26-48)42-53(76(10,11)12)43-58(72)49-39-51(74(4,5)6)41-52(40-49)75(7,8)9/h14-47,79H,1-13H3.
What are the key properties of 2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-1-N-[3-[6-(4-tert-butyl-2-pyridinyl)spiro[6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene-14,9'-thioxanthene]-3-yl]oxyphenyl]-2-N-methylbenzene-1,2-diamine?
2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-1-N-[3-[6-(4-tert-butyl-2-pyridinyl)spiro[6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene-14,9'-thioxanthene]-3-yl]oxyphenyl]-2-N-methylbenzene-1,2-diamine has a molecular weight of 1103.53 g/mol, XLogP of 21.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-1-N-[3-[6-(4-tert-butyl-2-pyridinyl)spiro[6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene-14,9'-thioxanthene]-3-yl]oxyphenyl]-2-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 176843825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).