N-(5-tert-butyl-1-benzothiophen-3-yl)-N-[5-tert-butyl-2-chloro-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]dibenzofuran-4-amine

C64H66ClN3OS — CID 176813445

IUPACN-(5-tert-butyl-1-benzothiophen-3-yl)-N-[5-tert-butyl-2-chloro-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]dibenzofuran-4-amine
SMILESCC(C)(C)c1cc(N(c2csc3ccc(C(C)(C)C)cc23)c2cccc3c2oc2ccccc23)c(Cl)c(N2c3ccc(C(C)(C)C)cc3-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc2c43)c1
InChIInChI=1S/C64H66ClN3OS/c1-60(2,3)37-23-26-47-44(29-37)45-31-40(63(10,11)12)35-53-58(45)68(47)50-32-39(62(7,8)9)24-27-48(50)66(53)51-33-41(64(13,14)15)34-52(57(51)65)67(54-36-70-56-28-25-38(30-46(54)56)61(4,5)6)49-21-18-20-43-42-19-16-17-22-55(42)69-59(43)49/h16-36H,1-15H3
InChIKeyYVKWRXURNACEKL-UHFFFAOYSA-N
MW960.77 g/mol
LogP20.29
Rot. Bonds4

About N-(5-tert-butyl-1-benzothiophen-3-yl)-N-[5-tert-butyl-2-chloro-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]dibenzofuran-4-amine

N-(5-tert-butyl-1-benzothiophen-3-yl)-N-[5-tert-butyl-2-chloro-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]dibenzofuran-4-amine (PubChem CID 176813445) has the molecular formula C64H66ClN3OS and a molecular weight of 960.77 g/mol. Its IUPAC name is N-(5-tert-butyl-1-benzothiophen-3-yl)-N-[5-tert-butyl-2-chloro-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]dibenzofuran-4-amine.

Molecular Properties

Compound NameN-(5-tert-butyl-1-benzothiophen-3-yl)-N-[5-tert-butyl-2-chloro-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]dibenzofuran-4-amine
PubChem CID176813445
Molecular FormulaC64H66ClN3OS
Molecular Weight960.77 g/mol
Exact Mass959.46
IUPAC NameN-(5-tert-butyl-1-benzothiophen-3-yl)-N-[5-tert-butyl-2-chloro-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]dibenzofuran-4-amine
SMILESCC(C)(C)c1cc(N(c2csc3ccc(C(C)(C)C)cc23)c2cccc3c2oc2ccccc23)c(Cl)c(N2c3ccc(C(C)(C)C)cc3-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc2c43)c1
InChIInChI=1S/C64H66ClN3OS/c1-60(2,3)37-23-26-47-44(29-37)45-31-40(63(10,11)12)35-53-58(45)68(47)50-32-39(62(7,8)9)24-27-48(50)66(53)51-33-41(64(13,14)15)34-52(57(51)65)67(54-36-70-56-28-25-38(30-46(54)56)61(4,5)6)49-21-18-20-43-42-19-16-17-22-55(42)69-59(43)49/h16-36H,1-15H3
InChIKeyYVKWRXURNACEKL-UHFFFAOYSA-N
XLogP20.29
TPSA24.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.77
LogP ≤ 520.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(5-tert-butyl-1-benzothiophen-3-yl)-N-[5-tert-butyl-2-chloro-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]dibenzofuran-4-amine 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,1-N-bis(4-tert-butylphenyl)-3-N-[2-chloro-5-methyl-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]-3-N-(4-dibenzofuran-4-ylphenyl)benzene-1,3-diamine
CID 176813389
4-chloro-3-N-(4-dibenzofuran-4-ylphenyl)-3-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N,1-N-diphenyl-5-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)benzene-1,3-diamine
CID 176813487
N-(4-tert-butylphenyl)-N-[2-chloro-3-(5,10-ditert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-5-phenyl-1-benzothiophen-3-amine
CID 176813483
3-N-(5-tert-butyl-1-benzothiophen-3-yl)-2-chloro-1-N-[1-(3,6-ditert-butylcarbazol-9-yl)dibenzofuran-3-yl]-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine
CID 176626698
3-N-(5-tert-butyl-1-benzothiophen-3-yl)-2-chloro-1-N-dibenzofuran-4-yl-5-methyl-1-N-(5,5,7,7,12,12,14,14-octamethylpentacen-2-yl)-3-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine
CID 168806227
N-[3-(4-bromo-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine
CID 177279218
2-chloro-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-methyl-N-(4-phenylphenyl)-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)aniline
CID 176813322
1-N,1-N-bis(4-tert-butylphenyl)-3-N-[2-chloro-5-methyl-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]-3-N-(4-naphthalen-1-ylphenyl)benzene-1,3-diamine
CID 176813679
4,9,16,29-tetratert-butyl-N,N-bis(4-tert-butylphenyl)-26-dibenzofuran-4-yl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaen-23-amine
CID 176814165
N-[3-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine
CID 177279179
N-(5-tert-butyl-1-benzothiophen-3-yl)-N-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine
CID 165170076
3-N-[5-tert-butyl-2-chloro-3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine
CID 176813561

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1-benzothiophen-3-yl)-N-[5-tert-butyl-2-chloro-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]dibenzofuran-4-amine?
The IUPAC name of N-(5-tert-butyl-1-benzothiophen-3-yl)-N-[5-tert-butyl-2-chloro-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]dibenzofuran-4-amine (CID 176813445) is N-(5-tert-butyl-1-benzothiophen-3-yl)-N-[5-tert-butyl-2-chloro-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]dibenzofuran-4-amine.
What is the SMILES notation for N-(5-tert-butyl-1-benzothiophen-3-yl)-N-[5-tert-butyl-2-chloro-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]dibenzofuran-4-amine?
The canonical SMILES for N-(5-tert-butyl-1-benzothiophen-3-yl)-N-[5-tert-butyl-2-chloro-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]dibenzofuran-4-amine is CC(C)(C)c1cc(N(c2csc3ccc(C(C)(C)C)cc23)c2cccc3c2oc2ccccc23)c(Cl)c(N2c3ccc(C(C)(C)C)cc3-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc2c43)c1.
What is the InChIKey of N-(5-tert-butyl-1-benzothiophen-3-yl)-N-[5-tert-butyl-2-chloro-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]dibenzofuran-4-amine?
The InChIKey is YVKWRXURNACEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H66ClN3OS/c1-60(2,3)37-23-26-47-44(29-37)45-31-40(63(10,11)12)35-53-58(45)68(47)50-32-39(62(7,8)9)24-27-48(50)66(53)51-33-41(64(13,14)15)34-52(57(51)65)67(54-36-70-56-28-25-38(30-46(54)56)61(4,5)6)49-21-18-20-43-42-19-16-17-22-55(42)69-59(43)49/h16-36H,1-15H3.
What are the key properties of N-(5-tert-butyl-1-benzothiophen-3-yl)-N-[5-tert-butyl-2-chloro-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]dibenzofuran-4-amine?
N-(5-tert-butyl-1-benzothiophen-3-yl)-N-[5-tert-butyl-2-chloro-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]dibenzofuran-4-amine has a molecular weight of 960.77 g/mol, XLogP of 20.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1-benzothiophen-3-yl)-N-[5-tert-butyl-2-chloro-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]dibenzofuran-4-amine is sourced from PubChem (CID 176813445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).