(1S,14R)-16-(aminomethyl)-4-N,11-N-bis(4-bromophenyl)-4-N,11-N-bis(4-tert-butyl-2,6-dimethylphenyl)-19-methylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-4,11-diamine

C58H65Br2N3 — CID 163604430

IUPAC(1S,14R)-16-(aminomethyl)-4-N,11-N-bis(4-bromophenyl)-4-N,11-N-bis(4-tert-butyl-2,6-dimethylphenyl)-19-methylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-4,11-diamine
SMILESCc1cc(C(C)(C)C)cc(C)c1N(c1ccc(Br)cc1)c1ccc2c(c1)[C@@]13CC(C)C[C@@]1(CC(CN)C3)c1cc(N(c3ccc(Br)cc3)c3c(C)cc(C(C)(C)C)cc3C)ccc1-2
InChIInChI=1S/C58H65Br2N3/c1-35-30-57-32-40(34-61)33-58(57,31-35)52-29-48(63(46-18-14-44(60)15-19-46)54-38(4)26-42(27-39(54)5)56(9,10)11)21-23-50(52)49-22-20-47(28-51(49)57)62(45-16-12-43(59)13-17-45)53-36(2)24-41(25-37(53)3)55(6,7)8/h12-29,35,40H,30-34,61H2,1-11H3/t35?,40?,57-,58+
InChIKeyHANFBCLLJVSGTF-SCYAEWKESA-N
MW963.99 g/mol
LogP16.93
Rot. Bonds7

About (1S,14R)-16-(aminomethyl)-4-N,11-N-bis(4-bromophenyl)-4-N,11-N-bis(4-tert-butyl-2,6-dimethylphenyl)-19-methylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-4,11-diamine

(1S,14R)-16-(aminomethyl)-4-N,11-N-bis(4-bromophenyl)-4-N,11-N-bis(4-tert-butyl-2,6-dimethylphenyl)-19-methylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-4,11-diamine (PubChem CID 163604430) has the molecular formula C58H65Br2N3 and a molecular weight of 963.99 g/mol. Its IUPAC name is (1S,14R)-16-(aminomethyl)-4-N,11-N-bis(4-bromophenyl)-4-N,11-N-bis(4-tert-butyl-2,6-dimethylphenyl)-19-methylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-4,11-diamine.

Molecular Properties

Compound Name(1S,14R)-16-(aminomethyl)-4-N,11-N-bis(4-bromophenyl)-4-N,11-N-bis(4-tert-butyl-2,6-dimethylphenyl)-19-methylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-4,11-diamine
PubChem CID163604430
Molecular FormulaC58H65Br2N3
Molecular Weight963.99 g/mol
Exact Mass961.35
IUPAC Name(1S,14R)-16-(aminomethyl)-4-N,11-N-bis(4-bromophenyl)-4-N,11-N-bis(4-tert-butyl-2,6-dimethylphenyl)-19-methylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-4,11-diamine
SMILESCc1cc(C(C)(C)C)cc(C)c1N(c1ccc(Br)cc1)c1ccc2c(c1)[C@@]13CC(C)C[C@@]1(CC(CN)C3)c1cc(N(c3ccc(Br)cc3)c3c(C)cc(C(C)(C)C)cc3C)ccc1-2
InChIInChI=1S/C58H65Br2N3/c1-35-30-57-32-40(34-61)33-58(57,31-35)52-29-48(63(46-18-14-44(60)15-19-46)54-38(4)26-42(27-39(54)5)56(9,10)11)21-23-50(52)49-22-20-47(28-51(49)57)62(45-16-12-43(59)13-17-45)53-36(2)24-41(25-37(53)3)55(6,7)8/h12-29,35,40H,30-34,61H2,1-11H3/t35?,40?,57-,58+
InChIKeyHANFBCLLJVSGTF-SCYAEWKESA-N
XLogP16.93
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.99
LogP ≤ 516.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,14R)-16-(aminomethyl)-4-N,11-N-bis(4-bromophenyl)-4-N,11-N-bis(4-tert-butyl-2,6-dimethylphenyl)-19-methylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-4,11-diamine with MolForge

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Related Compounds

4-N,11-N-bis(4-bromophenyl)-4-N,11-N-bis(4-tert-butyl-2,6-dimethylphenyl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-4,11-diamine;4-N,11-N-bis(4-tert-butyl-2,6-dimethylphenyl)-4-N,11-N-diphenylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-4,11-diamine
CID 160662491
1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;16,19-bis[(4-butylphenyl)methyl]-4,11-dimethylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;2',7'-ditert-butyl-2,7-dimethyl-9,9'-spirobi[fluorene];9,9-dimethyl-2-N,2-N,7-N,7-N-tetrakis(4-methylphenyl)fluorene-2,7-diamine;bis(4,11,16,19-tetramethylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene)
CID 158357425
4-N,11-N-bis(4-bromophenyl)-4-N,11-N-bis(4-butyl-2,6-dimethylphenyl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-4,11-diamine
CID 118655597
N-[4-[4-(4-bromo-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]phenyl]-N-(4-bromophenyl)-2,4,6-trimethylaniline
CID 71105866
2-N',7-N'-bis(4-bromophenyl)-2,7-ditert-butyl-2-N',7-N'-bis(4-tert-butylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine
CID 59718361
10-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-3,7-dimethylphenoxazine;1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;9,9-dimethyl-2-N,2-N,7-N,7-N-tetrakis(4-methylphenyl)fluorene-2,7-diamine;2,7,9,9-tetramethylfluorene;4,11,16,19-tetramethylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene;2,7,9-trimethyl-9-(3-methylphenyl)fluorene
CID 162146851
2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-butyl-2,6-dimethylphenyl)-9-(3,5-dimethylphenyl)-9-methylfluorene-2,7-diamine
CID 134392992
1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;10-(4-butylphenyl)-3,7-dimethylphenoxazine;2,7-dimethyl-9,9-bis(4-methylphenyl)fluorene;2,7,9,9-tetramethylfluorene;bis(4,11,16,19-tetramethylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene)
CID 158502720
N-(4-bromophenyl)-N-[4-(4-tert-butylphenyl)phenyl]-9,9-dimethylfluoren-2-amine
CID 142719883
4-tert-butyl-2,6-dimethyl-N-(4-methylphenyl)-N-phenylaniline;2,7,9,9-tetramethylfluorene
CID 91449585
1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)-4-N-(4-tert-butylphenyl)-1-N-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]phenyl]benzene-1,4-diamine
CID 59480532
1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-4-N-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]phenyl]benzene-1,4-diamine
CID 59480578

Frequently Asked Questions

What is the IUPAC name of (1S,14R)-16-(aminomethyl)-4-N,11-N-bis(4-bromophenyl)-4-N,11-N-bis(4-tert-butyl-2,6-dimethylphenyl)-19-methylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-4,11-diamine?
The IUPAC name of (1S,14R)-16-(aminomethyl)-4-N,11-N-bis(4-bromophenyl)-4-N,11-N-bis(4-tert-butyl-2,6-dimethylphenyl)-19-methylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-4,11-diamine (CID 163604430) is (1S,14R)-16-(aminomethyl)-4-N,11-N-bis(4-bromophenyl)-4-N,11-N-bis(4-tert-butyl-2,6-dimethylphenyl)-19-methylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-4,11-diamine.
What is the SMILES notation for (1S,14R)-16-(aminomethyl)-4-N,11-N-bis(4-bromophenyl)-4-N,11-N-bis(4-tert-butyl-2,6-dimethylphenyl)-19-methylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-4,11-diamine?
The canonical SMILES for (1S,14R)-16-(aminomethyl)-4-N,11-N-bis(4-bromophenyl)-4-N,11-N-bis(4-tert-butyl-2,6-dimethylphenyl)-19-methylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-4,11-diamine is Cc1cc(C(C)(C)C)cc(C)c1N(c1ccc(Br)cc1)c1ccc2c(c1)[C@@]13CC(C)C[C@@]1(CC(CN)C3)c1cc(N(c3ccc(Br)cc3)c3c(C)cc(C(C)(C)C)cc3C)ccc1-2.
What is the InChIKey of (1S,14R)-16-(aminomethyl)-4-N,11-N-bis(4-bromophenyl)-4-N,11-N-bis(4-tert-butyl-2,6-dimethylphenyl)-19-methylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-4,11-diamine?
The InChIKey is HANFBCLLJVSGTF-SCYAEWKESA-N. The full InChI is InChI=1S/C58H65Br2N3/c1-35-30-57-32-40(34-61)33-58(57,31-35)52-29-48(63(46-18-14-44(60)15-19-46)54-38(4)26-42(27-39(54)5)56(9,10)11)21-23-50(52)49-22-20-47(28-51(49)57)62(45-16-12-43(59)13-17-45)53-36(2)24-41(25-37(53)3)55(6,7)8/h12-29,35,40H,30-34,61H2,1-11H3/t35?,40?,57-,58+.
What are the key properties of (1S,14R)-16-(aminomethyl)-4-N,11-N-bis(4-bromophenyl)-4-N,11-N-bis(4-tert-butyl-2,6-dimethylphenyl)-19-methylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-4,11-diamine?
(1S,14R)-16-(aminomethyl)-4-N,11-N-bis(4-bromophenyl)-4-N,11-N-bis(4-tert-butyl-2,6-dimethylphenyl)-19-methylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-4,11-diamine has a molecular weight of 963.99 g/mol, XLogP of 16.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14R)-16-(aminomethyl)-4-N,11-N-bis(4-bromophenyl)-4-N,11-N-bis(4-tert-butyl-2,6-dimethylphenyl)-19-methylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-4,11-diamine is sourced from PubChem (CID 163604430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).