5-N,22-N-bis(4-cyclohexylphenyl)-25,25-dimethyl-5-N,22-N-diphenylhexacyclo[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

C63H58N2 — CID 121430654

IUPAC5-N,22-N-bis(4-cyclohexylphenyl)-25,25-dimethyl-5-N,22-N-diphenylhexacyclo[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
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccc(C4CCCCC4)cc3)c3ccccc3c2-c2c1c1ccc(N(c3ccccc3)c3ccc(C4CCCCC4)cc3)cc1c1ccccc21
InChIInChI=1S/C63H58N2/c1-63(2)58-42-59(65(48-25-13-6-14-26-48)50-37-33-46(34-38-50)44-21-9-4-10-22-44)53-28-16-18-30-55(53)60(58)61-54-29-17-15-27-52(54)57-41-51(39-40-56(57)62(61)63)64(47-23-11-5-12-24-47)49-35-31-45(32-36-49)43-19-7-3-8-20-43/h5-6,11-18,23-44H,3-4,7-10,19-22H2,1-2H3
InChIKeySASGHFYGOCYQSR-UHFFFAOYSA-N
MW843.17 g/mol
LogP18.49
Rot. Bonds8

About 5-N,22-N-bis(4-cyclohexylphenyl)-25,25-dimethyl-5-N,22-N-diphenylhexacyclo[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

5-N,22-N-bis(4-cyclohexylphenyl)-25,25-dimethyl-5-N,22-N-diphenylhexacyclo[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 (PubChem CID 121430654) has the molecular formula C63H58N2 and a molecular weight of 843.17 g/mol. Its IUPAC name is 5-N,22-N-bis(4-cyclohexylphenyl)-25,25-dimethyl-5-N,22-N-diphenylhexacyclo[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.

Molecular Properties

Compound Name5-N,22-N-bis(4-cyclohexylphenyl)-25,25-dimethyl-5-N,22-N-diphenylhexacyclo[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
PubChem CID121430654
Molecular FormulaC63H58N2
Molecular Weight843.17 g/mol
Exact Mass842.46
IUPAC Name5-N,22-N-bis(4-cyclohexylphenyl)-25,25-dimethyl-5-N,22-N-diphenylhexacyclo[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
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccc(C4CCCCC4)cc3)c3ccccc3c2-c2c1c1ccc(N(c3ccccc3)c3ccc(C4CCCCC4)cc3)cc1c1ccccc21
InChIInChI=1S/C63H58N2/c1-63(2)58-42-59(65(48-25-13-6-14-26-48)50-37-33-46(34-38-50)44-21-9-4-10-22-44)53-28-16-18-30-55(53)60(58)61-54-29-17-15-27-52(54)57-41-51(39-40-56(57)62(61)63)64(47-23-11-5-12-24-47)49-35-31-45(32-36-49)43-19-7-3-8-20-43/h5-6,11-18,23-44H,3-4,7-10,19-22H2,1-2H3
InChIKeySASGHFYGOCYQSR-UHFFFAOYSA-N
XLogP18.49
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.17
LogP ≤ 518.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-N,22-N-bis(4-cyclohexylphenyl)-25,25-dimethyl-5-N,22-N-diphenylhexacyclo[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 with MolForge

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Related Compounds

N,N-bis(4-cyclohexylphenyl)-25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-22-amine
CID 121431489
5-N,22-N-bis(6-cyclohexyldibenzofuran-4-yl)-25,25-dimethyl-5-N,22-N-diphenylhexacyclo[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 121430685
N-(4-cyclohexylphenyl)-N-phenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-22'-amine
CID 137494409
5-N,5-N,20-N,20-N-tetrakis(4-cyclohexylphenyl)-25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine
CID 121430893
methylcyclohexane;9-N,19-N,19-N-tris(4-cyclohexylphenyl)-12,12,22,22-tetramethyl-9-N-phenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine
CID 143607906
9-N,9-N,15-N,15-N-tetrakis(4-cyclohexylphenyl)-12,12-bis(trimethylsilyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 140738174
5-N,22-N-bis(2,5-dimethylphenyl)-25,25-dimethyl-5-N,22-N-bis(4-methylphenyl)hexacyclo[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 121430645
3-N,9-N-bis(4-cyclohexylphenyl)-10-methyl-3-N,9-N-diphenylphenanthrene-3,9-diamine
CID 121277488
9-N,15-N-bis(4-cyclohexylphenyl)-9-N,15-N-di(dibenzofuran-3-yl)-12,12-diphenylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 90140162
5-N,9-N-bis(4-cyclohexylphenyl)-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine
CID 90263495
2-N,9-N-bis(4-cyclohexylphenyl)-4,7,11,11,12,12-hexamethyl-2-N,9-N-diphenylindeno[2,1-a]fluorene-2,9-diamine
CID 58232279
5-N,22-N-bis(4-ethylphenyl)-5-N,22-N-diphenyl-25,25-bis(trimethylsilyl)hexacyclo[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 140725674

Frequently Asked Questions

What is the IUPAC name of 5-N,22-N-bis(4-cyclohexylphenyl)-25,25-dimethyl-5-N,22-N-diphenylhexacyclo[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?
The IUPAC name of 5-N,22-N-bis(4-cyclohexylphenyl)-25,25-dimethyl-5-N,22-N-diphenylhexacyclo[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 121430654) is 5-N,22-N-bis(4-cyclohexylphenyl)-25,25-dimethyl-5-N,22-N-diphenylhexacyclo[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.
What is the SMILES notation for 5-N,22-N-bis(4-cyclohexylphenyl)-25,25-dimethyl-5-N,22-N-diphenylhexacyclo[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?
The canonical SMILES for 5-N,22-N-bis(4-cyclohexylphenyl)-25,25-dimethyl-5-N,22-N-diphenylhexacyclo[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 is CC1(C)c2cc(N(c3ccccc3)c3ccc(C4CCCCC4)cc3)c3ccccc3c2-c2c1c1ccc(N(c3ccccc3)c3ccc(C4CCCCC4)cc3)cc1c1ccccc21.
What is the InChIKey of 5-N,22-N-bis(4-cyclohexylphenyl)-25,25-dimethyl-5-N,22-N-diphenylhexacyclo[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?
The InChIKey is SASGHFYGOCYQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H58N2/c1-63(2)58-42-59(65(48-25-13-6-14-26-48)50-37-33-46(34-38-50)44-21-9-4-10-22-44)53-28-16-18-30-55(53)60(58)61-54-29-17-15-27-52(54)57-41-51(39-40-56(57)62(61)63)64(47-23-11-5-12-24-47)49-35-31-45(32-36-49)43-19-7-3-8-20-43/h5-6,11-18,23-44H,3-4,7-10,19-22H2,1-2H3.
What are the key properties of 5-N,22-N-bis(4-cyclohexylphenyl)-25,25-dimethyl-5-N,22-N-diphenylhexacyclo[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?
5-N,22-N-bis(4-cyclohexylphenyl)-25,25-dimethyl-5-N,22-N-diphenylhexacyclo[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 has a molecular weight of 843.17 g/mol, XLogP of 18.49, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,22-N-bis(4-cyclohexylphenyl)-25,25-dimethyl-5-N,22-N-diphenylhexacyclo[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 is sourced from PubChem (CID 121430654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).