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

C65H52N4O — CID 176843949

IUPAC1-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
SMILESCN(c1ccccc1Nc1cccc(Oc2cc3c4c5c(cccc5n(-c5cc(C(C)(C)C)ccn5)c4c2)C3(c2ccccc2)c2ccccc2)c1)c1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C65H52N4O/c1-64(2,3)48-38-39-66-60(40-48)69-58-37-21-34-54-61(58)62-55(65(54,46-26-13-7-14-27-46)47-28-15-8-16-29-47)42-51(43-59(62)69)70-50-31-19-30-49(41-50)67-56-35-17-18-36-57(56)68(4)63-52(44-22-9-5-10-23-44)32-20-33-53(63)45-24-11-6-12-25-45/h5-43,67H,1-4H3
InChIKeyUNJLOBIWLJTEDC-UHFFFAOYSA-N
MW905.16 g/mol
LogP16.81
Rot. Bonds11

About 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

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 (PubChem CID 176843949) has the molecular formula C65H52N4O and a molecular weight of 905.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID176843949
Molecular FormulaC65H52N4O
Molecular Weight905.16 g/mol
Exact Mass904.41
IUPAC Name1-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
SMILESCN(c1ccccc1Nc1cccc(Oc2cc3c4c5c(cccc5n(-c5cc(C(C)(C)C)ccn5)c4c2)C3(c2ccccc2)c2ccccc2)c1)c1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C65H52N4O/c1-64(2,3)48-38-39-66-60(40-48)69-58-37-21-34-54-61(58)62-55(65(54,46-26-13-7-14-27-46)47-28-15-8-16-29-47)42-51(43-59(62)69)70-50-31-19-30-49(41-50)67-56-35-17-18-36-57(56)68(4)63-52(44-22-9-5-10-23-44)32-20-33-53(63)45-24-11-6-12-25-45/h5-43,67H,1-4H3
InChIKeyUNJLOBIWLJTEDC-UHFFFAOYSA-N
XLogP16.81
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.16
LogP ≤ 516.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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-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
CID 176843478
CID 176843478
2-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-7-(9-phenylfluoren-9-yl)carbazole
CID 172545781
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
2-[3-[3-[2,6-bis[3-(9-phenylfluoren-9-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 177303354
2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazole
CID 155652581
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]benzimidazol-3-ium-1-yl]phenoxy]carbazole
CID 177303275
CID 176843824
CID 176843824

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(c1ccccc1Nc1cccc(Oc2cc3c4c5c(cccc5n(-c5cc(C(C)(C)C)ccn5)c4c2)C3(c2ccccc2)c2ccccc2)c1)c1c(-c2ccccc2)cccc1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is UNJLOBIWLJTEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H52N4O/c1-64(2,3)48-38-39-66-60(40-48)69-58-37-21-34-54-61(58)62-55(65(54,46-26-13-7-14-27-46)47-28-15-8-16-29-47)42-51(43-59(62)69)70-50-31-19-30-49(41-50)67-56-35-17-18-36-57(56)68(4)63-52(44-22-9-5-10-23-44)32-20-33-53(63)45-24-11-6-12-25-45/h5-43,67H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 905.16 g/mol, XLogP of 16.81, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176843949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).