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

C112H122Br2N4 — CID 160662491

IUPAC4-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
SMILESCc1cc(C(C)(C)C)cc(C)c1N(c1ccc(Br)cc1)c1ccc2c(c1)C13CCCC1(CCC3)c1cc(N(c3ccc(Br)cc3)c3c(C)cc(C(C)(C)C)cc3C)ccc1-2.Cc1cc(C(C)(C)C)cc(C)c1N(c1ccccc1)c1ccc2c(c1)C13CCCC1(CCC3)c1cc(N(c3ccccc3)c3c(C)cc(C(C)(C)C)cc3C)ccc1-2
InChIInChI=1S/C56H60Br2N2.C56H62N2/c1-35-29-39(53(5,6)7)30-36(2)51(35)59(43-17-13-41(57)14-18-43)45-21-23-47-48-24-22-46(34-50(48)56-27-11-25-55(56,26-12-28-56)49(47)33-45)60(44-19-15-42(58)16-20-44)52-37(3)31-40(32-38(52)4)54(8,9)10;1-37-31-41(53(5,6)7)32-38(2)51(37)57(43-19-13-11-14-20-43)45-23-25-47-48-26-24-46(36-50(48)56-29-17-27-55(56,28-18-30-56)49(47)35-45)58(44-21-15-12-16-22-44)52-39(3)33-42(34-40(52)4)54(8,9)10/h13-24,29-34H,11-12,25-28H2,1-10H3;11-16,19-26,31-36H,17-18,27-30H2,1-10H3
InChIKeyRLWBEQYCOHGETK-UHFFFAOYSA-N
MW1684.04 g/mol
LogP33.48
Rot. Bonds12

About 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

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 (PubChem CID 160662491) has the molecular formula C112H122Br2N4 and a molecular weight of 1684.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID160662491
Molecular FormulaC112H122Br2N4
Molecular Weight1684.04 g/mol
Exact Mass1680.80
IUPAC Name4-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
SMILESCc1cc(C(C)(C)C)cc(C)c1N(c1ccc(Br)cc1)c1ccc2c(c1)C13CCCC1(CCC3)c1cc(N(c3ccc(Br)cc3)c3c(C)cc(C(C)(C)C)cc3C)ccc1-2.Cc1cc(C(C)(C)C)cc(C)c1N(c1ccccc1)c1ccc2c(c1)C13CCCC1(CCC3)c1cc(N(c3ccccc3)c3c(C)cc(C(C)(C)C)cc3C)ccc1-2
InChIInChI=1S/C56H60Br2N2.C56H62N2/c1-35-29-39(53(5,6)7)30-36(2)51(35)59(43-17-13-41(57)14-18-43)45-21-23-47-48-24-22-46(34-50(48)56-27-11-25-55(56,26-12-28-56)49(47)33-45)60(44-19-15-42(58)16-20-44)52-37(3)31-40(32-38(52)4)54(8,9)10;1-37-31-41(53(5,6)7)32-38(2)51(37)57(43-19-13-11-14-20-43)45-23-25-47-48-26-24-46(36-50(48)56-29-17-27-55(56,28-18-30-56)49(47)35-45)58(44-21-15-12-16-22-44)52-39(3)33-42(34-40(52)4)54(8,9)10/h13-24,29-34H,11-12,25-28H2,1-10H3;11-16,19-26,31-36H,17-18,27-30H2,1-10H3
InChIKeyRLWBEQYCOHGETK-UHFFFAOYSA-N
XLogP33.48
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001684.04
LogP ≤ 533.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
(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
4-tert-butyl-2,6-dimethyl-N-(4-methylphenyl)-N-phenylaniline;2,7,9,9-tetramethylfluorene
CID 91449585
1-N-(4-tert-butyl-2,6-dimethylphenyl)-4-N-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-1-N-phenyl-4-N-(2,4,6-trimethylphenyl)benzene-1,4-diamine
CID 59426672
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
4,11-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene
CID 22278002
N-(4-bromophenyl)-N-[4-(4-tert-butylphenyl)phenyl]-9,9-dimethylfluoren-2-amine
CID 142719883
7-bromo-9,9-diethyl-N,N-diphenylfluoren-2-amine
CID 18694816
2-N'-[4-[4-(N-[2,7-ditert-butyl-7'-(N-phenylanilino)-9,9'-spirobi[fluorene]-2'-yl]anilino)phenyl]phenyl]-2-N,2-N,2-N',7-N,7-N,7-N',7-N'-heptakis-phenyl-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 130271595
7-bromo-N,N,9,9-tetraphenylfluoren-2-amine
CID 118632342
2-N,7-N-bis(4-bromophenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 59533074

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(C)(C)C)cc(C)c1N(c1ccc(Br)cc1)c1ccc2c(c1)C13CCCC1(CCC3)c1cc(N(c3ccc(Br)cc3)c3c(C)cc(C(C)(C)C)cc3C)ccc1-2.Cc1cc(C(C)(C)C)cc(C)c1N(c1ccccc1)c1ccc2c(c1)C13CCCC1(CCC3)c1cc(N(c3ccccc3)c3c(C)cc(C(C)(C)C)cc3C)ccc1-2.
What is the InChIKey of 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?
The InChIKey is RLWBEQYCOHGETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H60Br2N2.C56H62N2/c1-35-29-39(53(5,6)7)30-36(2)51(35)59(43-17-13-41(57)14-18-43)45-21-23-47-48-24-22-46(34-50(48)56-27-11-25-55(56,26-12-28-56)49(47)33-45)60(44-19-15-42(58)16-20-44)52-37(3)31-40(32-38(52)4)54(8,9)10;1-37-31-41(53(5,6)7)32-38(2)51(37)57(43-19-13-11-14-20-43)45-23-25-47-48-26-24-46(36-50(48)56-29-17-27-55(56,28-18-30-56)49(47)35-45)58(44-21-15-12-16-22-44)52-39(3)33-42(34-40(52)4)54(8,9)10/h13-24,29-34H,11-12,25-28H2,1-10H3;11-16,19-26,31-36H,17-18,27-30H2,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 1684.04 g/mol, XLogP of 33.48, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160662491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).