15-[6-tert-butyl-9-(4-tert-butylphenyl)carbazol-3-yl]-12-N,18-N,15-tris(4-tert-butylphenyl)-12-N,18-N-bis(3-methylphenyl)-10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine

C95H91N3OS — CID 163856386

IUPAC15-[6-tert-butyl-9-(4-tert-butylphenyl)carbazol-3-yl]-12-N,18-N,15-tris(4-tert-butylphenyl)-12-N,18-N-bis(3-methylphenyl)-10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
SMILESCc1cccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4cccc(C)c4)c4c2sc2ccccc24)C3(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)c2cc(C(C)(C)C)ccc2n3-c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C95H91N3OS/c1-58-24-22-26-70(52-58)96(67-44-36-61(37-45-67)91(6,7)8)80-56-77-87(89-84(80)73-29-19-21-31-83(73)100-89)86-76(57-81(88-85(86)72-28-18-20-30-82(72)99-88)97(71-27-23-25-59(2)53-71)68-46-38-62(39-47-68)92(9,10)11)95(77,64-34-32-60(33-35-64)90(3,4)5)66-43-51-79-75(55-66)74-54-65(94(15,16)17)42-50-78(74)98(79)69-48-40-63(41-49-69)93(12,13)14/h18-57H,1-17H3
InChIKeyABUDCQOYXDPCJZ-UHFFFAOYSA-N
MW1322.86 g/mol
LogP27.46
Rot. Bonds9

About 15-[6-tert-butyl-9-(4-tert-butylphenyl)carbazol-3-yl]-12-N,18-N,15-tris(4-tert-butylphenyl)-12-N,18-N-bis(3-methylphenyl)-10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine

15-[6-tert-butyl-9-(4-tert-butylphenyl)carbazol-3-yl]-12-N,18-N,15-tris(4-tert-butylphenyl)-12-N,18-N-bis(3-methylphenyl)-10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine (PubChem CID 163856386) has the molecular formula C95H91N3OS and a molecular weight of 1322.86 g/mol. Its IUPAC name is 15-[6-tert-butyl-9-(4-tert-butylphenyl)carbazol-3-yl]-12-N,18-N,15-tris(4-tert-butylphenyl)-12-N,18-N-bis(3-methylphenyl)-10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine.

Molecular Properties

Compound Name15-[6-tert-butyl-9-(4-tert-butylphenyl)carbazol-3-yl]-12-N,18-N,15-tris(4-tert-butylphenyl)-12-N,18-N-bis(3-methylphenyl)-10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
PubChem CID163856386
Molecular FormulaC95H91N3OS
Molecular Weight1322.86 g/mol
Exact Mass1321.69
IUPAC Name15-[6-tert-butyl-9-(4-tert-butylphenyl)carbazol-3-yl]-12-N,18-N,15-tris(4-tert-butylphenyl)-12-N,18-N-bis(3-methylphenyl)-10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
SMILESCc1cccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4cccc(C)c4)c4c2sc2ccccc24)C3(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)c2cc(C(C)(C)C)ccc2n3-c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C95H91N3OS/c1-58-24-22-26-70(52-58)96(67-44-36-61(37-45-67)91(6,7)8)80-56-77-87(89-84(80)73-29-19-21-31-83(73)100-89)86-76(57-81(88-85(86)72-28-18-20-30-82(72)99-88)97(71-27-23-25-59(2)53-71)68-46-38-62(39-47-68)92(9,10)11)95(77,64-34-32-60(33-35-64)90(3,4)5)66-43-51-79-75(55-66)74-54-65(94(15,16)17)42-50-78(74)98(79)69-48-40-63(41-49-69)93(12,13)14/h18-57H,1-17H3
InChIKeyABUDCQOYXDPCJZ-UHFFFAOYSA-N
XLogP27.46
TPSA24.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001322.86
LogP ≤ 527.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 15-[6-tert-butyl-9-(4-tert-butylphenyl)carbazol-3-yl]-12-N,18-N,15-tris(4-tert-butylphenyl)-12-N,18-N-bis(3-methylphenyl)-10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine with MolForge

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Related Compounds

15-[6-tert-butyl-9-(4-tert-butylphenyl)carbazol-3-yl]-12-N,18-N,15-tris(4-tert-butylphenyl)-12-N,18-N-bis(3-methylphenyl)-10-oxa-20-thiaheptacyclo[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
CID 163817095
15-(4-tert-butylphenyl)-15-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-12-N,12-N,18-N,18-N-tetraphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 163963037
12-N,18-N-bis(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-bis(3-methylphenyl)-15-(4-trimethylsilylphenyl)-10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;15-(8-tert-butyldibenzofuran-2-yl)-12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;15-[4-(4-tert-butylphenoxy)phenyl]-12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 163869635
14-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-11-N,17-N-bis(4-tert-butylphenyl)-11-N,17-N-diphenyl-14-(4-trimethylsilylphenyl)-9-oxahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-11,17-diamine;14-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-11-N,17-N,14-tris(4-tert-butylphenyl)-11-N,17-N-diphenyl-9-oxahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-11,17-diamine;14-[6-tert-butyl-9-(4-tert-butylphenyl)carbazol-3-yl]-11-N,11-N,17-N,17-N,14-pentakis(4-tert-butylphenyl)-9-oxahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-11,17-diamine
CID 163878087
15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N,15-tris(4-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-4-yl)-4,26-dioxaheptacyclo[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;15-(4-carbazol-9-ylphenyl)-15-(2,5-dimethylphenyl)-12-N,12-N,18-N,18-N-tetraphenyl-4,26-dioxaheptacyclo[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;15-(2,5-dimethylphenyl)-15-[9-(3-methylphenyl)carbazol-3-yl]-12-N,12-N,18-N,18-N-tetraphenyl-10,20-dioxaheptacyclo[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
CID 163780592
15-[6-tert-butyl-9-(4-tert-butylphenyl)carbazol-3-yl]-12-N,18-N,15-tris(4-tert-butylphenyl)-12-N,18-N-bis(3,4-dimethylphenyl)-26,26-dimethyl-4-oxa-26-silaheptacyclo[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 163472344
CID 163791321
CID 163791321
15-[4-(4-tert-butylphenoxy)phenyl]-12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 163692125
12-N,18-N,15-tris(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 163806295
14-(8-tert-butyldibenzofuran-2-yl)-11-N,17-N,14-tris(4-tert-butylphenyl)-11-N,17-N-diphenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15(20),16,18-nonaene-11,17-diamine
CID 163491808
12-N,18-N-bis(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-bis(3-methylphenyl)-15-(4-trimethylsilylphenyl)-4,26-dioxaheptacyclo[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 163820782
15-[4-(4-tert-butylphenoxy)phenyl]-15-(4-tert-butylphenyl)-12-N,12-N,18-N,18-N-tetraphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;15-[4-(4-tert-butylphenoxy)phenyl]-12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;15-[4-(4-tert-butylphenoxy)phenyl]-12-N,18-N,15-tris(4-tert-butylphenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 163558695

Frequently Asked Questions

What is the IUPAC name of 15-[6-tert-butyl-9-(4-tert-butylphenyl)carbazol-3-yl]-12-N,18-N,15-tris(4-tert-butylphenyl)-12-N,18-N-bis(3-methylphenyl)-10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?
The IUPAC name of 15-[6-tert-butyl-9-(4-tert-butylphenyl)carbazol-3-yl]-12-N,18-N,15-tris(4-tert-butylphenyl)-12-N,18-N-bis(3-methylphenyl)-10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine (CID 163856386) is 15-[6-tert-butyl-9-(4-tert-butylphenyl)carbazol-3-yl]-12-N,18-N,15-tris(4-tert-butylphenyl)-12-N,18-N-bis(3-methylphenyl)-10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine.
What is the SMILES notation for 15-[6-tert-butyl-9-(4-tert-butylphenyl)carbazol-3-yl]-12-N,18-N,15-tris(4-tert-butylphenyl)-12-N,18-N-bis(3-methylphenyl)-10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?
The canonical SMILES for 15-[6-tert-butyl-9-(4-tert-butylphenyl)carbazol-3-yl]-12-N,18-N,15-tris(4-tert-butylphenyl)-12-N,18-N-bis(3-methylphenyl)-10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine is Cc1cccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4cccc(C)c4)c4c2sc2ccccc24)C3(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)c2cc(C(C)(C)C)ccc2n3-c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 15-[6-tert-butyl-9-(4-tert-butylphenyl)carbazol-3-yl]-12-N,18-N,15-tris(4-tert-butylphenyl)-12-N,18-N-bis(3-methylphenyl)-10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?
The InChIKey is ABUDCQOYXDPCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H91N3OS/c1-58-24-22-26-70(52-58)96(67-44-36-61(37-45-67)91(6,7)8)80-56-77-87(89-84(80)73-29-19-21-31-83(73)100-89)86-76(57-81(88-85(86)72-28-18-20-30-82(72)99-88)97(71-27-23-25-59(2)53-71)68-46-38-62(39-47-68)92(9,10)11)95(77,64-34-32-60(33-35-64)90(3,4)5)66-43-51-79-75(55-66)74-54-65(94(15,16)17)42-50-78(74)98(79)69-48-40-63(41-49-69)93(12,13)14/h18-57H,1-17H3.
What are the key properties of 15-[6-tert-butyl-9-(4-tert-butylphenyl)carbazol-3-yl]-12-N,18-N,15-tris(4-tert-butylphenyl)-12-N,18-N-bis(3-methylphenyl)-10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?
15-[6-tert-butyl-9-(4-tert-butylphenyl)carbazol-3-yl]-12-N,18-N,15-tris(4-tert-butylphenyl)-12-N,18-N-bis(3-methylphenyl)-10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine has a molecular weight of 1322.86 g/mol, XLogP of 27.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[6-tert-butyl-9-(4-tert-butylphenyl)carbazol-3-yl]-12-N,18-N,15-tris(4-tert-butylphenyl)-12-N,18-N-bis(3-methylphenyl)-10-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine is sourced from PubChem (CID 163856386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).