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

C57H47NS2 — CID 146645145

IUPACN,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
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4sc5ccccc5c24)-c2c(ccc4c2sc2ccccc24)C3(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C57H47NS2/c1-55(2,3)36-25-29-40(30-26-36)58(41-31-27-37(28-32-41)56(4,5)6)47-35-46-52(54-50(47)44-22-14-16-24-49(44)60-54)51-45(34-33-43-42-21-13-15-23-48(42)59-53(43)51)57(46,38-17-9-7-10-18-38)39-19-11-8-12-20-39/h7-35H,1-6H3
InChIKeyREWNABHXGUTFBJ-UHFFFAOYSA-N
MW810.14 g/mol
LogP16.85
Rot. Bonds5

About 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

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 (PubChem CID 146645145) has the molecular formula C57H47NS2 and a molecular weight of 810.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID146645145
Molecular FormulaC57H47NS2
Molecular Weight810.14 g/mol
Exact Mass809.31
IUPAC NameN,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
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4sc5ccccc5c24)-c2c(ccc4c2sc2ccccc24)C3(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C57H47NS2/c1-55(2,3)36-25-29-40(30-26-36)58(41-31-27-37(28-32-41)56(4,5)6)47-35-46-52(54-50(47)44-22-14-16-24-49(44)60-54)51-45(34-33-43-42-21-13-15-23-48(42)59-53(43)51)57(46,38-17-9-7-10-18-38)39-19-11-8-12-20-39/h7-35H,1-6H3
InChIKeyREWNABHXGUTFBJ-UHFFFAOYSA-N
XLogP16.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.14
LogP ≤ 516.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 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
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
N-(4-tert-butylphenyl)-N-[1-(4-dibenzothiophen-4-ylphenyl)naphthalen-2-yl]-9,9-diphenylfluoren-3-amine
CID 168802490
N-[4-(4-tert-butylphenyl)phenyl]-N-(1-dibenzothiophen-4-ylnaphthalen-2-yl)-9,9-diphenylfluoren-2-amine
CID 168801848
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
N-(3,5-diphenylphenyl)-7,7-diphenyl-N-(4-phenylphenyl)fluoreno[4,3-b][1]benzothiol-10-amine
CID 118405397
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
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
15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-N,15-bis(4-tert-butylphenyl)-12-[(2S)-2-(4-tert-butylphenyl)-2-naphthalen-1-ylethyl]-N-naphthalen-1-yl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaen-18-amine
CID 166816516
N-[9,9-bis(4-tert-butylphenyl)fluoren-4-yl]-N-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 177114184
12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)spiro[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-15,9'-fluorene]-12,18-diamine
CID 171732031
5-N,22-N-di(dibenzothiophen-4-yl)-5-N,22-N,25,25-tetraphenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine
CID 121430725

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4sc5ccccc5c24)-c2c(ccc4c2sc2ccccc24)C3(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is REWNABHXGUTFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H47NS2/c1-55(2,3)36-25-29-40(30-26-36)58(41-31-27-37(28-32-41)56(4,5)6)47-35-46-52(54-50(47)44-22-14-16-24-49(44)60-54)51-45(34-33-43-42-21-13-15-23-48(42)59-53(43)51)57(46,38-17-9-7-10-18-38)39-19-11-8-12-20-39/h7-35H,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 810.14 g/mol, XLogP of 16.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146645145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).