17-bromo-5-N,5-N,11-N,11-N-tetrakis(4-methoxyphenyl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,11-diamine

C55H52BrN3O4 — CID 153294049

IUPAC17-bromo-5-N,5-N,11-N,11-N-tetrakis(4-methoxyphenyl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,11-diamine
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2cc3c4c(c2)C(C)(C)c2cc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc5c2N4c2c(cc(Br)cc2C5(C)C)C3(C)C)cc1
InChIInChI=1S/C55H52BrN3O4/c1-53(2)44-27-33(56)28-45-50(44)59-51-46(53)29-38(57(34-11-19-40(60-7)20-12-34)35-13-21-41(61-8)22-14-35)31-48(51)55(5,6)49-32-39(30-47(52(49)59)54(45,3)4)58(36-15-23-42(62-9)24-16-36)37-17-25-43(63-10)26-18-37/h11-32H,1-10H3
InChIKeyZRZBNICFKJQYLD-UHFFFAOYSA-N
MW898.94 g/mol
LogP14.81
Rot. Bonds10

About 17-bromo-5-N,5-N,11-N,11-N-tetrakis(4-methoxyphenyl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,11-diamine

17-bromo-5-N,5-N,11-N,11-N-tetrakis(4-methoxyphenyl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,11-diamine (PubChem CID 153294049) has the molecular formula C55H52BrN3O4 and a molecular weight of 898.94 g/mol. Its IUPAC name is 17-bromo-5-N,5-N,11-N,11-N-tetrakis(4-methoxyphenyl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,11-diamine.

Molecular Properties

Compound Name17-bromo-5-N,5-N,11-N,11-N-tetrakis(4-methoxyphenyl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,11-diamine
PubChem CID153294049
Molecular FormulaC55H52BrN3O4
Molecular Weight898.94 g/mol
Exact Mass897.31
IUPAC Name17-bromo-5-N,5-N,11-N,11-N-tetrakis(4-methoxyphenyl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,11-diamine
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2cc3c4c(c2)C(C)(C)c2cc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc5c2N4c2c(cc(Br)cc2C5(C)C)C3(C)C)cc1
InChIInChI=1S/C55H52BrN3O4/c1-53(2)44-27-33(56)28-45-50(44)59-51-46(53)29-38(57(34-11-19-40(60-7)20-12-34)35-13-21-41(61-8)22-14-35)31-48(51)55(5,6)49-32-39(30-47(52(49)59)54(45,3)4)58(36-15-23-42(62-9)24-16-36)37-17-25-43(63-10)26-18-37/h11-32H,1-10H3
InChIKeyZRZBNICFKJQYLD-UHFFFAOYSA-N
XLogP14.81
TPSA46.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.94
LogP ≤ 514.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 17-bromo-5-N,5-N,11-N,11-N-tetrakis(4-methoxyphenyl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,11-diamine with MolForge

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Related Compounds

17-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-N,5-N,11-N,11-N-tetrakis(4-methoxyphenyl)-8,8,14,14,22,22-hexamethyl-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-nonaene-5,11-diamine
CID 153294056
8,8,14,14,22,22-hexamethyl-5-N,5-N,11-N,11-N,17-N,17-N-hexakis-phenyl-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-nonaene-5,11,17-triamine
CID 158487565
1-N,1-N,4-N,4-N-tetrakis(4-methoxyphenyl)benzene-1,4-diamine
CID 18996647
N,N-bis(4-methoxyphenyl)-9,9-dimethylfluoren-2-amine
CID 20734434
5-N,11-N-bis(3,5-dimethylphenyl)-8,8,14,14,22,22-hexamethyl-5-N,11-N-bis(4-methylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-5,11-diamine
CID 70885926
N-(4-tert-butylphenyl)-8,8,14,14,22,22-hexamethyl-N-naphthalen-2-yl-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-5-amine
CID 70892844
2-N,2-N',7-N,7-N'-tetrakis(9,9-dimethylfluoren-2-yl)-2-N,2-N',7-N,7-N'-tetrakis(4-methoxyphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 134516059
5-N,11-N,17-N-tris(4-tert-butylphenyl)-5-N,11-N,17-N-tris(9,9-dimethylfluoren-2-yl)-8,8,14,14,22,22-hexamethyl-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-nonaene-5,11,17-triamine
CID 89074314
N-(4-methoxyphenyl)-7-[(E)-2-[7-[(E)-2-[7-(N-(4-methoxyphenyl)-4-methylanilino)-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethyl-N-(4-methylphenyl)fluoren-2-amine
CID 59246029
6-methoxy-9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 137436609
6-bromo-9,9,10,10-tetramethyl-N,N-diphenylanthracen-2-amine
CID 153445557
3,5-dimethoxy-N-(4-methoxyphenyl)-N-phenylaniline
CID 101074592

Frequently Asked Questions

What is the IUPAC name of 17-bromo-5-N,5-N,11-N,11-N-tetrakis(4-methoxyphenyl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,11-diamine?
The IUPAC name of 17-bromo-5-N,5-N,11-N,11-N-tetrakis(4-methoxyphenyl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,11-diamine (CID 153294049) is 17-bromo-5-N,5-N,11-N,11-N-tetrakis(4-methoxyphenyl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,11-diamine.
What is the SMILES notation for 17-bromo-5-N,5-N,11-N,11-N-tetrakis(4-methoxyphenyl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,11-diamine?
The canonical SMILES for 17-bromo-5-N,5-N,11-N,11-N-tetrakis(4-methoxyphenyl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,11-diamine is COc1ccc(N(c2ccc(OC)cc2)c2cc3c4c(c2)C(C)(C)c2cc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc5c2N4c2c(cc(Br)cc2C5(C)C)C3(C)C)cc1.
What is the InChIKey of 17-bromo-5-N,5-N,11-N,11-N-tetrakis(4-methoxyphenyl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,11-diamine?
The InChIKey is ZRZBNICFKJQYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H52BrN3O4/c1-53(2)44-27-33(56)28-45-50(44)59-51-46(53)29-38(57(34-11-19-40(60-7)20-12-34)35-13-21-41(61-8)22-14-35)31-48(51)55(5,6)49-32-39(30-47(52(49)59)54(45,3)4)58(36-15-23-42(62-9)24-16-36)37-17-25-43(63-10)26-18-37/h11-32H,1-10H3.
What are the key properties of 17-bromo-5-N,5-N,11-N,11-N-tetrakis(4-methoxyphenyl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,11-diamine?
17-bromo-5-N,5-N,11-N,11-N-tetrakis(4-methoxyphenyl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,11-diamine has a molecular weight of 898.94 g/mol, XLogP of 14.81, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-bromo-5-N,5-N,11-N,11-N-tetrakis(4-methoxyphenyl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,11-diamine is sourced from PubChem (CID 153294049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).