(12Z,14Z)-2,4,6,8,10,16-hexakis(ethenyl)-12,14-di(ethylidene)-3,7,11,15-tetraphenyl-1,5,9,13-tetrazacyclohexadeca-1,3,6,8,10,15-hexaene

C52H48N4 — CID 137299645

IUPAC(12Z,14Z)-2,4,6,8,10,16-hexakis(ethenyl)-12,14-di(ethylidene)-3,7,11,15-tetraphenyl-1,5,9,13-tetrazacyclohexadeca-1,3,6,8,10,15-hexaene
SMILESC=Cc1nc(C=C)c(-c2ccccc2)/c(=C/C)[nH]/c(=C\C)c(-c2ccccc2)c(C=C)nc(C=C)c(-c2ccccc2)c(C=C)[nH]c(C=C)c1-c1ccccc1
InChIInChI=1S/C52H48N4/c1-9-41-49(37-29-21-17-22-30-37)42(10-2)54-45(13-5)51(39-33-25-19-26-34-39)46(14-6)56-48(16-8)52(40-35-27-20-28-36-40)47(15-7)55-44(12-4)50(43(11-3)53-41)38-31-23-18-24-32-38/h9-36,53,56H,1-5,7H2,6,8H3/b46-14-,48-16+,49-41-,50-43-,51-45-,52-47-,54-42+,55-44+
InChIKeyMQSYHIFFHHPNNH-GJQOQFQWSA-N
MW728.98 g/mol
LogP12.63
Rot. Bonds10

About (12Z,14Z)-2,4,6,8,10,16-hexakis(ethenyl)-12,14-di(ethylidene)-3,7,11,15-tetraphenyl-1,5,9,13-tetrazacyclohexadeca-1,3,6,8,10,15-hexaene

(12Z,14Z)-2,4,6,8,10,16-hexakis(ethenyl)-12,14-di(ethylidene)-3,7,11,15-tetraphenyl-1,5,9,13-tetrazacyclohexadeca-1,3,6,8,10,15-hexaene (PubChem CID 137299645) has the molecular formula C52H48N4 and a molecular weight of 728.98 g/mol. Its IUPAC name is (12Z,14Z)-2,4,6,8,10,16-hexakis(ethenyl)-12,14-di(ethylidene)-3,7,11,15-tetraphenyl-1,5,9,13-tetrazacyclohexadeca-1,3,6,8,10,15-hexaene.

Molecular Properties

Compound Name(12Z,14Z)-2,4,6,8,10,16-hexakis(ethenyl)-12,14-di(ethylidene)-3,7,11,15-tetraphenyl-1,5,9,13-tetrazacyclohexadeca-1,3,6,8,10,15-hexaene
PubChem CID137299645
Molecular FormulaC52H48N4
Molecular Weight728.98 g/mol
Exact Mass728.39
IUPAC Name(12Z,14Z)-2,4,6,8,10,16-hexakis(ethenyl)-12,14-di(ethylidene)-3,7,11,15-tetraphenyl-1,5,9,13-tetrazacyclohexadeca-1,3,6,8,10,15-hexaene
SMILESC=Cc1nc(C=C)c(-c2ccccc2)/c(=C/C)[nH]/c(=C\C)c(-c2ccccc2)c(C=C)nc(C=C)c(-c2ccccc2)c(C=C)[nH]c(C=C)c1-c1ccccc1
InChIInChI=1S/C52H48N4/c1-9-41-49(37-29-21-17-22-30-37)42(10-2)54-45(13-5)51(39-33-25-19-26-34-39)46(14-6)56-48(16-8)52(40-35-27-20-28-36-40)47(15-7)55-44(12-4)50(43(11-3)53-41)38-31-23-18-24-32-38/h9-36,53,56H,1-5,7H2,6,8H3/b46-14-,48-16+,49-41-,50-43-,51-45-,52-47-,54-42+,55-44+
InChIKeyMQSYHIFFHHPNNH-GJQOQFQWSA-N
XLogP12.63
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.98
LogP ≤ 512.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (12Z,14Z)-2,4,6,8,10,16-hexakis(ethenyl)-12,14-di(ethylidene)-3,7,11,15-tetraphenyl-1,5,9,13-tetrazacyclohexadeca-1,3,6,8,10,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12Z,14Z)-2,4,6,8,10,16-hexakis(ethenyl)-12,14-di(ethylidene)-3,7,11,15-tetraphenyl-1,5,9,13-tetrazacyclohexadeca-1,3,6,8,10,15-hexaene?
The IUPAC name of (12Z,14Z)-2,4,6,8,10,16-hexakis(ethenyl)-12,14-di(ethylidene)-3,7,11,15-tetraphenyl-1,5,9,13-tetrazacyclohexadeca-1,3,6,8,10,15-hexaene (CID 137299645) is (12Z,14Z)-2,4,6,8,10,16-hexakis(ethenyl)-12,14-di(ethylidene)-3,7,11,15-tetraphenyl-1,5,9,13-tetrazacyclohexadeca-1,3,6,8,10,15-hexaene.
What is the SMILES notation for (12Z,14Z)-2,4,6,8,10,16-hexakis(ethenyl)-12,14-di(ethylidene)-3,7,11,15-tetraphenyl-1,5,9,13-tetrazacyclohexadeca-1,3,6,8,10,15-hexaene?
The canonical SMILES for (12Z,14Z)-2,4,6,8,10,16-hexakis(ethenyl)-12,14-di(ethylidene)-3,7,11,15-tetraphenyl-1,5,9,13-tetrazacyclohexadeca-1,3,6,8,10,15-hexaene is C=Cc1nc(C=C)c(-c2ccccc2)/c(=C/C)[nH]/c(=C\C)c(-c2ccccc2)c(C=C)nc(C=C)c(-c2ccccc2)c(C=C)[nH]c(C=C)c1-c1ccccc1.
What is the InChIKey of (12Z,14Z)-2,4,6,8,10,16-hexakis(ethenyl)-12,14-di(ethylidene)-3,7,11,15-tetraphenyl-1,5,9,13-tetrazacyclohexadeca-1,3,6,8,10,15-hexaene?
The InChIKey is MQSYHIFFHHPNNH-GJQOQFQWSA-N. The full InChI is InChI=1S/C52H48N4/c1-9-41-49(37-29-21-17-22-30-37)42(10-2)54-45(13-5)51(39-33-25-19-26-34-39)46(14-6)56-48(16-8)52(40-35-27-20-28-36-40)47(15-7)55-44(12-4)50(43(11-3)53-41)38-31-23-18-24-32-38/h9-36,53,56H,1-5,7H2,6,8H3/b46-14-,48-16+,49-41-,50-43-,51-45-,52-47-,54-42+,55-44+.
What are the key properties of (12Z,14Z)-2,4,6,8,10,16-hexakis(ethenyl)-12,14-di(ethylidene)-3,7,11,15-tetraphenyl-1,5,9,13-tetrazacyclohexadeca-1,3,6,8,10,15-hexaene?
(12Z,14Z)-2,4,6,8,10,16-hexakis(ethenyl)-12,14-di(ethylidene)-3,7,11,15-tetraphenyl-1,5,9,13-tetrazacyclohexadeca-1,3,6,8,10,15-hexaene has a molecular weight of 728.98 g/mol, XLogP of 12.63, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z,14Z)-2,4,6,8,10,16-hexakis(ethenyl)-12,14-di(ethylidene)-3,7,11,15-tetraphenyl-1,5,9,13-tetrazacyclohexadeca-1,3,6,8,10,15-hexaene is sourced from PubChem (CID 137299645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).