1-[4-(15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-N'-(3,5-diphenyl-2-pyridinyl)methanediamine

C53H40N4 — CID 129071186

IUPAC1-[4-(15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-N'-(3,5-diphenyl-2-pyridinyl)methanediamine
SMILESCC1(C)c2c(c3ccccc3c3ccccc23)-c2ccc3c4ccccc4n(-c4ccc(C(N)Nc5ncc(-c6ccccc6)cc5-c5ccccc5)cc4)c3c21
InChIInChI=1S/C53H40N4/c1-53(2)48-42-23-12-10-20-39(42)38-19-9-11-22-41(38)47(48)44-30-29-43-40-21-13-14-24-46(40)57(50(43)49(44)53)37-27-25-35(26-28-37)51(54)56-52-45(34-17-7-4-8-18-34)31-36(32-55-52)33-15-5-3-6-16-33/h3-32,51H,54H2,1-2H3,(H,55,56)
InChIKeyBRWMGTSCYHOICD-UHFFFAOYSA-N
MW732.93 g/mol
LogP13.19
Rot. Bonds6

About 1-[4-(15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-N'-(3,5-diphenyl-2-pyridinyl)methanediamine

1-[4-(15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-N'-(3,5-diphenyl-2-pyridinyl)methanediamine (PubChem CID 129071186) has the molecular formula C53H40N4 and a molecular weight of 732.93 g/mol. Its IUPAC name is 1-[4-(15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-N'-(3,5-diphenyl-2-pyridinyl)methanediamine.

Molecular Properties

Compound Name1-[4-(15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-N'-(3,5-diphenyl-2-pyridinyl)methanediamine
PubChem CID129071186
Molecular FormulaC53H40N4
Molecular Weight732.93 g/mol
Exact Mass732.33
IUPAC Name1-[4-(15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-N'-(3,5-diphenyl-2-pyridinyl)methanediamine
SMILESCC1(C)c2c(c3ccccc3c3ccccc23)-c2ccc3c4ccccc4n(-c4ccc(C(N)Nc5ncc(-c6ccccc6)cc5-c5ccccc5)cc4)c3c21
InChIInChI=1S/C53H40N4/c1-53(2)48-42-23-12-10-20-39(42)38-19-9-11-22-41(38)47(48)44-30-29-43-40-21-13-14-24-46(40)57(50(43)49(44)53)37-27-25-35(26-28-37)51(54)56-52-45(34-17-7-4-8-18-34)31-36(32-55-52)33-15-5-3-6-16-33/h3-32,51H,54H2,1-2H3,(H,55,56)
InChIKeyBRWMGTSCYHOICD-UHFFFAOYSA-N
XLogP13.19
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.93
LogP ≤ 513.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-[4-(15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-N'-(3,5-diphenyl-2-pyridinyl)methanediamine with MolForge

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Related Compounds

12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene
CID 145299777
(Z)-1-[3-[3-(15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaen-12-yl)phenyl]phenyl]-3-(4-phenylphenyl)prop-1-ene-1,3-diamine
CID 145299838
12-[4-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene
CID 137226759
12-[3-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene
CID 129070898
15,15-dimethyl-12-[4-[4-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]phenyl]-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene
CID 129071027
2-[4-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenyl]-12,12-dimethyl-11-phenylindeno[2,1-a]carbazole
CID 67473689
9-[4-(3,10-diphenylanthracen-9-yl)phenyl]-1-phenylcarbazole
CID 130377342
3-[10-[4-(25,25-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]anthracen-9-yl]-9-phenylcarbazole
CID 121431052
15,15-dimethyl-12-(4-triphenylen-2-ylphenyl)-24-oxa-12-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene
CID 118892015
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 58059187
9-phenyl-1-[6-[10-(4-phenylphenyl)anthracen-9-yl]-3-pyridinyl]carbazole
CID 146920901
1,2-bis(9,9-dimethylfluoren-3-yl)-9-(4-phenylphenyl)carbazole;1,3-bis(9,9-dimethylfluoren-1-yl)-9-(4-phenylphenyl)carbazole;3-[6-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-3-yl]-9-(4-phenylphenyl)carbazole
CID 159237487

Frequently Asked Questions

What is the IUPAC name of 1-[4-(15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-N'-(3,5-diphenyl-2-pyridinyl)methanediamine?
The IUPAC name of 1-[4-(15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-N'-(3,5-diphenyl-2-pyridinyl)methanediamine (CID 129071186) is 1-[4-(15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-N'-(3,5-diphenyl-2-pyridinyl)methanediamine.
What is the SMILES notation for 1-[4-(15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-N'-(3,5-diphenyl-2-pyridinyl)methanediamine?
The canonical SMILES for 1-[4-(15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-N'-(3,5-diphenyl-2-pyridinyl)methanediamine is CC1(C)c2c(c3ccccc3c3ccccc23)-c2ccc3c4ccccc4n(-c4ccc(C(N)Nc5ncc(-c6ccccc6)cc5-c5ccccc5)cc4)c3c21.
What is the InChIKey of 1-[4-(15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-N'-(3,5-diphenyl-2-pyridinyl)methanediamine?
The InChIKey is BRWMGTSCYHOICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40N4/c1-53(2)48-42-23-12-10-20-39(42)38-19-9-11-22-41(38)47(48)44-30-29-43-40-21-13-14-24-46(40)57(50(43)49(44)53)37-27-25-35(26-28-37)51(54)56-52-45(34-17-7-4-8-18-34)31-36(32-55-52)33-15-5-3-6-16-33/h3-32,51H,54H2,1-2H3,(H,55,56).
What are the key properties of 1-[4-(15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-N'-(3,5-diphenyl-2-pyridinyl)methanediamine?
1-[4-(15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-N'-(3,5-diphenyl-2-pyridinyl)methanediamine has a molecular weight of 732.93 g/mol, XLogP of 13.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-N'-(3,5-diphenyl-2-pyridinyl)methanediamine is sourced from PubChem (CID 129071186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).