11-N,11-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-6,14,14-triphenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-11,17-diamine

C77H74N2S — CID 146523125

IUPAC11-N,11-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-6,14,14-triphenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-11,17-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4sc5cc(-c6ccccc6)ccc5c4c2-3)cc1
InChIInChI=1S/C77H74N2S/c1-73(2,3)53-29-37-59(38-30-53)78(60-39-31-54(32-40-60)74(4,5)6)63-45-47-64-66(49-63)77(57-24-18-14-19-25-57,58-26-20-15-21-27-58)67-50-68(72-71(70(64)67)65-46-28-52(48-69(65)80-72)51-22-16-13-17-23-51)79(61-41-33-55(34-42-61)75(7,8)9)62-43-35-56(36-44-62)76(10,11)12/h13-50H,1-12H3
InChIKeySKPQETHTDAGVNS-UHFFFAOYSA-N
MW1059.52 g/mol
LogP22.21
Rot. Bonds9

About 11-N,11-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-6,14,14-triphenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-11,17-diamine

11-N,11-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-6,14,14-triphenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-11,17-diamine (PubChem CID 146523125) has the molecular formula C77H74N2S and a molecular weight of 1059.52 g/mol. Its IUPAC name is 11-N,11-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-6,14,14-triphenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-11,17-diamine.

Molecular Properties

Compound Name11-N,11-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-6,14,14-triphenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-11,17-diamine
PubChem CID146523125
Molecular FormulaC77H74N2S
Molecular Weight1059.52 g/mol
Exact Mass1058.56
IUPAC Name11-N,11-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-6,14,14-triphenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-11,17-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4sc5cc(-c6ccccc6)ccc5c4c2-3)cc1
InChIInChI=1S/C77H74N2S/c1-73(2,3)53-29-37-59(38-30-53)78(60-39-31-54(32-40-60)74(4,5)6)63-45-47-64-66(49-63)77(57-24-18-14-19-25-57,58-26-20-15-21-27-58)67-50-68(72-71(70(64)67)65-46-28-52(48-69(65)80-72)51-22-16-13-17-23-51)79(61-41-33-55(34-42-61)75(7,8)9)62-43-35-56(36-44-62)76(10,11)12/h13-50H,1-12H3
InChIKeySKPQETHTDAGVNS-UHFFFAOYSA-N
XLogP22.21
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.52
LogP ≤ 522.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 11-N,11-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-6,14,14-triphenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-11,17-diamine with MolForge

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Related Compounds

12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-dinaphthalen-2-yl-15,15-diphenyl-10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(6-phenylnaphthalen-2-yl)spiro[4,26-dithiaheptacyclo[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-15,9'-fluorene]-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4,26-dithiaheptacyclo[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;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)spiro[10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,9'-fluorene]-12,18-diamine
CID 159090162
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
9-(4-tert-butylphenyl)-N-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]-9-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 177067003
9,9-bis(4-tert-butylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)-N-[2-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 122675379
N,N-bis(4-tert-butylphenyl)-15,15-diphenyl-4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaen-12-amine
CID 146645145
9,9-diphenyl-N-[4-(5-phenylnaphtho[1,2-b][1]benzothiol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 169280776
N-[4-(4-tert-butylphenyl)phenyl]-N-(1-dibenzothiophen-4-ylnaphthalen-2-yl)-9,9-diphenylfluoren-2-amine
CID 168801848
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-[4-(4-tert-butylphenyl)phenyl]-N-(9,9-diphenylfluoren-2-yl)naphtho[1,2-b][1]benzothiol-10-amine
CID 177121734
N,N-bis(9,9-dimethylfluoren-2-yl)-3,7,7-triphenylfluoreno[2,3-b][1]benzothiol-12-amine
CID 171402184
5-N,9-N-bis(4-tert-butylphenyl)-7,7-diphenyl-5-N,9-N-bis(6-phenyldibenzofuran-4-yl)benzo[c]fluorene-5,9-diamine
CID 90139898
2,7-ditert-butyl-9-(3-tert-butylphenyl)-9-(4-tert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)fluoren-4-amine
CID 177067762

Frequently Asked Questions

What is the IUPAC name of 11-N,11-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-6,14,14-triphenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-11,17-diamine?
The IUPAC name of 11-N,11-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-6,14,14-triphenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-11,17-diamine (CID 146523125) is 11-N,11-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-6,14,14-triphenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-11,17-diamine.
What is the SMILES notation for 11-N,11-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-6,14,14-triphenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-11,17-diamine?
The canonical SMILES for 11-N,11-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-6,14,14-triphenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-11,17-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4sc5cc(-c6ccccc6)ccc5c4c2-3)cc1.
What is the InChIKey of 11-N,11-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-6,14,14-triphenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-11,17-diamine?
The InChIKey is SKPQETHTDAGVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H74N2S/c1-73(2,3)53-29-37-59(38-30-53)78(60-39-31-54(32-40-60)74(4,5)6)63-45-47-64-66(49-63)77(57-24-18-14-19-25-57,58-26-20-15-21-27-58)67-50-68(72-71(70(64)67)65-46-28-52(48-69(65)80-72)51-22-16-13-17-23-51)79(61-41-33-55(34-42-61)75(7,8)9)62-43-35-56(36-44-62)76(10,11)12/h13-50H,1-12H3.
What are the key properties of 11-N,11-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-6,14,14-triphenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-11,17-diamine?
11-N,11-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-6,14,14-triphenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-11,17-diamine has a molecular weight of 1059.52 g/mol, XLogP of 22.21, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-N,11-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-6,14,14-triphenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-11,17-diamine is sourced from PubChem (CID 146523125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).