(1Z,3E)-1,5-diphenyl-3-[4-(18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaen-9-yl)phenyl]penta-1,3-dien-1-amine

C49H34N2S — CID 142289977

IUPAC(1Z,3E)-1,5-diphenyl-3-[4-(18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaen-9-yl)phenyl]penta-1,3-dien-1-amine
SMILESN/C(=C\C(=C/Cc1ccccc1)c1ccc(-n2c3ccccc3c3c4ccc5ccccc5c4c4sc5ccccc5c4c32)cc1)c1ccccc1
InChIInChI=1S/C49H34N2S/c50-42(35-16-5-2-6-17-35)31-36(24-23-32-13-3-1-4-14-32)33-25-28-37(29-26-33)51-43-21-11-9-19-39(43)45-41-30-27-34-15-7-8-18-38(34)46(41)49-47(48(45)51)40-20-10-12-22-44(40)52-49/h1-22,24-31H,23,50H2/b36-24+,42-31-
InChIKeyCCBOWAQPGBDFIS-HEQNVEFKSA-N
MW682.89 g/mol
LogP13.08
Rot. Bonds6

About (1Z,3E)-1,5-diphenyl-3-[4-(18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaen-9-yl)phenyl]penta-1,3-dien-1-amine

(1Z,3E)-1,5-diphenyl-3-[4-(18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaen-9-yl)phenyl]penta-1,3-dien-1-amine (PubChem CID 142289977) has the molecular formula C49H34N2S and a molecular weight of 682.89 g/mol. Its IUPAC name is (1Z,3E)-1,5-diphenyl-3-[4-(18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaen-9-yl)phenyl]penta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-1,5-diphenyl-3-[4-(18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaen-9-yl)phenyl]penta-1,3-dien-1-amine
PubChem CID142289977
Molecular FormulaC49H34N2S
Molecular Weight682.89 g/mol
Exact Mass682.24
IUPAC Name(1Z,3E)-1,5-diphenyl-3-[4-(18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaen-9-yl)phenyl]penta-1,3-dien-1-amine
SMILESN/C(=C\C(=C/Cc1ccccc1)c1ccc(-n2c3ccccc3c3c4ccc5ccccc5c4c4sc5ccccc5c4c32)cc1)c1ccccc1
InChIInChI=1S/C49H34N2S/c50-42(35-16-5-2-6-17-35)31-36(24-23-32-13-3-1-4-14-32)33-25-28-37(29-26-33)51-43-21-11-9-19-39(43)45-41-30-27-34-15-7-8-18-38(34)46(41)49-47(48(45)51)40-20-10-12-22-44(40)52-49/h1-22,24-31H,23,50H2/b36-24+,42-31-
InChIKeyCCBOWAQPGBDFIS-HEQNVEFKSA-N
XLogP13.08
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.89
LogP ≤ 513.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1Z,3E)-1,5-diphenyl-3-[4-(18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaen-9-yl)phenyl]penta-1,3-dien-1-amine with MolForge

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Related Compounds

18-(4-phenylphenyl)-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene
CID 134337977
ethane;(1Z,3E,6Z,7Z)-6-ethylidene-1-phenyl-3-[4-(4-phenyl-4,19-diazaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]nona-1,3,7-trien-1-amine
CID 142289966
(1Z,3E)-1,3-dinaphthalen-2-yl-5-[4-(9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-19-yl)phenyl]penta-1,3-dien-1-amine
CID 135162870
N'-benzyl-N-[[4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)phenyl]methyl]benzenecarboximidamide
CID 121291715
N'-[(Z)-3-phenyl-1-[4-(6-thia-25-azaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,15,18(26),19,21,23,27-tridecaen-25-yl)phenyl]prop-1-enyl]benzenecarboximidamide
CID 142289850
9-naphthalen-1-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 118503133
24-[6-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)naphthalen-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 129038150
N'-[(2Z,4E)-4-ethenyl-1-phenylhepta-2,4,6-trien-3-yl]-3-(10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaen-19-yl)benzenecarboximidamide
CID 142289983
9-naphthalen-2-yl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene
CID 126737970
9-naphtho[1,2-b][1]benzothiol-8-yl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 118361191
21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634947
9-(9-phenylcarbazol-3-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 118503172

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-1,5-diphenyl-3-[4-(18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaen-9-yl)phenyl]penta-1,3-dien-1-amine?
The IUPAC name of (1Z,3E)-1,5-diphenyl-3-[4-(18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaen-9-yl)phenyl]penta-1,3-dien-1-amine (CID 142289977) is (1Z,3E)-1,5-diphenyl-3-[4-(18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaen-9-yl)phenyl]penta-1,3-dien-1-amine.
What is the SMILES notation for (1Z,3E)-1,5-diphenyl-3-[4-(18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaen-9-yl)phenyl]penta-1,3-dien-1-amine?
The canonical SMILES for (1Z,3E)-1,5-diphenyl-3-[4-(18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaen-9-yl)phenyl]penta-1,3-dien-1-amine is N/C(=C\C(=C/Cc1ccccc1)c1ccc(-n2c3ccccc3c3c4ccc5ccccc5c4c4sc5ccccc5c4c32)cc1)c1ccccc1.
What is the InChIKey of (1Z,3E)-1,5-diphenyl-3-[4-(18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaen-9-yl)phenyl]penta-1,3-dien-1-amine?
The InChIKey is CCBOWAQPGBDFIS-HEQNVEFKSA-N. The full InChI is InChI=1S/C49H34N2S/c50-42(35-16-5-2-6-17-35)31-36(24-23-32-13-3-1-4-14-32)33-25-28-37(29-26-33)51-43-21-11-9-19-39(43)45-41-30-27-34-15-7-8-18-38(34)46(41)49-47(48(45)51)40-20-10-12-22-44(40)52-49/h1-22,24-31H,23,50H2/b36-24+,42-31-.
What are the key properties of (1Z,3E)-1,5-diphenyl-3-[4-(18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaen-9-yl)phenyl]penta-1,3-dien-1-amine?
(1Z,3E)-1,5-diphenyl-3-[4-(18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaen-9-yl)phenyl]penta-1,3-dien-1-amine has a molecular weight of 682.89 g/mol, XLogP of 13.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-1,5-diphenyl-3-[4-(18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaen-9-yl)phenyl]penta-1,3-dien-1-amine is sourced from PubChem (CID 142289977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).