(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

C56H43N3 — CID 145299838

IUPAC(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
SMILESCC1(C)c2c(c3ccccc3c3ccccc23)-c2ccc3c4ccccc4n(-c4cccc(-c5cccc(/C(N)=C/C(N)c6ccc(-c7ccccc7)cc6)c5)c4)c3c21
InChIInChI=1S/C56H43N3/c1-56(2)53-46-24-9-7-21-43(46)42-20-6-8-23-45(42)52(53)48-31-30-47-44-22-10-11-25-51(44)59(55(47)54(48)56)41-19-13-17-39(33-41)38-16-12-18-40(32-38)50(58)34-49(57)37-28-26-36(27-29-37)35-14-4-3-5-15-35/h3-34,49H,57-58H2,1-2H3/b50-34-
InChIKeyMUKQBRQDOLLPDT-RGOUMVRGSA-N
MW757.98 g/mol
LogP13.73
Rot. Bonds6

About (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

(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 (PubChem CID 145299838) has the molecular formula C56H43N3 and a molecular weight of 757.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145299838
Molecular FormulaC56H43N3
Molecular Weight757.98 g/mol
Exact Mass757.35
IUPAC Name(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
SMILESCC1(C)c2c(c3ccccc3c3ccccc23)-c2ccc3c4ccccc4n(-c4cccc(-c5cccc(/C(N)=C/C(N)c6ccc(-c7ccccc7)cc6)c5)c4)c3c21
InChIInChI=1S/C56H43N3/c1-56(2)53-46-24-9-7-21-43(46)42-20-6-8-23-45(42)52(53)48-31-30-47-44-22-10-11-25-51(44)59(55(47)54(48)56)41-19-13-17-39(33-41)38-16-12-18-40(32-38)50(58)34-49(57)37-28-26-36(27-29-37)35-14-4-3-5-15-35/h3-34,49H,57-58H2,1-2H3/b50-34-
InChIKeyMUKQBRQDOLLPDT-RGOUMVRGSA-N
XLogP13.73
TPSA56.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.98
LogP ≤ 513.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 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
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
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
11-[3-(4-phenylphenyl)phenyl]-12-[3-[11-[3-(4-phenylphenyl)phenyl]indolo[2,3-a]carbazol-12-yl]phenyl]indolo[2,3-a]carbazole
CID 170394025
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
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
(Z)-N'-[[3,5-di(carbazol-9-yl)phenyl]methyl]-3-phenyl-1-(3-phenylphenyl)prop-1-ene-1,3-diamine
CID 135245358
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
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
11-[3-[2,6-bis[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]quinazolin-4-yl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole;11-[4-[2,4-bis[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]quinazolin-6-yl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole;11-[4-[4,6-bis[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]quinazolin-2-yl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 160929846
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
1-(9-phenylcarbazol-1-yl)-9-(3-phenylphenyl)carbazole
CID 137466576

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)c2c(c3ccccc3c3ccccc23)-c2ccc3c4ccccc4n(-c4cccc(-c5cccc(/C(N)=C/C(N)c6ccc(-c7ccccc7)cc6)c5)c4)c3c21.
What is the InChIKey of (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?
The InChIKey is MUKQBRQDOLLPDT-RGOUMVRGSA-N. The full InChI is InChI=1S/C56H43N3/c1-56(2)53-46-24-9-7-21-43(46)42-20-6-8-23-45(42)52(53)48-31-30-47-44-22-10-11-25-51(44)59(55(47)54(48)56)41-19-13-17-39(33-41)38-16-12-18-40(32-38)50(58)34-49(57)37-28-26-36(27-29-37)35-14-4-3-5-15-35/h3-34,49H,57-58H2,1-2H3/b50-34-.
What are the key properties of (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?
(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 has a molecular weight of 757.98 g/mol, XLogP of 13.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145299838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).