(2Z,6Z,12Z,16Z)-27,28-dimethyl-2,7,12,17-tetraphenyl-9,10,19,20-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1(20),2,4,6,8,10,12,14,16,18-decaene

C54H38F12N4 — CID 137316337

IUPAC(2Z,6Z,12Z,16Z)-27,28-dimethyl-2,7,12,17-tetraphenyl-9,10,19,20-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1(20),2,4,6,8,10,12,14,16,18-decaene
SMILESCn1/c2cc/c1=C(\c1ccccc1)c1c(C(F)(F)F)c(C(F)(F)F)c3n1CCCCn1c(c(C(F)(F)F)c(C(F)(F)F)c1/C(c1ccccc1)=c1/cc/c(n1C)=C/3c1ccccc1)\C=2c1ccccc1
InChIInChI=1S/C54H38F12N4/c1-67-35-25-26-36(67)40(32-19-9-4-10-20-32)48-44(52(58,59)60)46(54(64,65)66)50-42(34-23-13-6-14-24-34)38-28-27-37(68(38)2)41(33-21-11-5-12-22-33)49-45(53(61,62)63)43(51(55,56)57)47(39(35)31-17-7-3-8-18-31)69(49)29-15-16-30-70(48)50/h3-14,17-28H,15-16,29-30H2,1-2H3/b39-35-,40-36-,41-37-,42-38-,47-39-,48-40-,49-41-,50-42-
InChIKeyHOEMIIXPWQYEKA-ASHQTSJESA-N
MW970.90 g/mol
LogP11.14
Rot. Bonds4

About (2Z,6Z,12Z,16Z)-27,28-dimethyl-2,7,12,17-tetraphenyl-9,10,19,20-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1(20),2,4,6,8,10,12,14,16,18-decaene

(2Z,6Z,12Z,16Z)-27,28-dimethyl-2,7,12,17-tetraphenyl-9,10,19,20-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1(20),2,4,6,8,10,12,14,16,18-decaene (PubChem CID 137316337) has the molecular formula C54H38F12N4 and a molecular weight of 970.90 g/mol. Its IUPAC name is (2Z,6Z,12Z,16Z)-27,28-dimethyl-2,7,12,17-tetraphenyl-9,10,19,20-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1(20),2,4,6,8,10,12,14,16,18-decaene.

Molecular Properties

Compound Name(2Z,6Z,12Z,16Z)-27,28-dimethyl-2,7,12,17-tetraphenyl-9,10,19,20-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1(20),2,4,6,8,10,12,14,16,18-decaene
PubChem CID137316337
Molecular FormulaC54H38F12N4
Molecular Weight970.90 g/mol
Exact Mass970.29
IUPAC Name(2Z,6Z,12Z,16Z)-27,28-dimethyl-2,7,12,17-tetraphenyl-9,10,19,20-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1(20),2,4,6,8,10,12,14,16,18-decaene
SMILESCn1/c2cc/c1=C(\c1ccccc1)c1c(C(F)(F)F)c(C(F)(F)F)c3n1CCCCn1c(c(C(F)(F)F)c(C(F)(F)F)c1/C(c1ccccc1)=c1/cc/c(n1C)=C/3c1ccccc1)\C=2c1ccccc1
InChIInChI=1S/C54H38F12N4/c1-67-35-25-26-36(67)40(32-19-9-4-10-20-32)48-44(52(58,59)60)46(54(64,65)66)50-42(34-23-13-6-14-24-34)38-28-27-37(68(38)2)41(33-21-11-5-12-22-33)49-45(53(61,62)63)43(51(55,56)57)47(39(35)31-17-7-3-8-18-31)69(49)29-15-16-30-70(48)50/h3-14,17-28H,15-16,29-30H2,1-2H3/b39-35-,40-36-,41-37-,42-38-,47-39-,48-40-,49-41-,50-42-
InChIKeyHOEMIIXPWQYEKA-ASHQTSJESA-N
XLogP11.14
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.90
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2Z,6Z,12Z,16Z)-27,28-dimethyl-2,7,12,17-tetraphenyl-9,10,19,20-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1(20),2,4,6,8,10,12,14,16,18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,6Z,12Z,16Z)-27,28-dimethyl-2,7,12,17-tetraphenyl-9,10,19,20-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1(20),2,4,6,8,10,12,14,16,18-decaene?
The IUPAC name of (2Z,6Z,12Z,16Z)-27,28-dimethyl-2,7,12,17-tetraphenyl-9,10,19,20-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1(20),2,4,6,8,10,12,14,16,18-decaene (CID 137316337) is (2Z,6Z,12Z,16Z)-27,28-dimethyl-2,7,12,17-tetraphenyl-9,10,19,20-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1(20),2,4,6,8,10,12,14,16,18-decaene.
What is the SMILES notation for (2Z,6Z,12Z,16Z)-27,28-dimethyl-2,7,12,17-tetraphenyl-9,10,19,20-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1(20),2,4,6,8,10,12,14,16,18-decaene?
The canonical SMILES for (2Z,6Z,12Z,16Z)-27,28-dimethyl-2,7,12,17-tetraphenyl-9,10,19,20-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1(20),2,4,6,8,10,12,14,16,18-decaene is Cn1/c2cc/c1=C(\c1ccccc1)c1c(C(F)(F)F)c(C(F)(F)F)c3n1CCCCn1c(c(C(F)(F)F)c(C(F)(F)F)c1/C(c1ccccc1)=c1/cc/c(n1C)=C/3c1ccccc1)\C=2c1ccccc1.
What is the InChIKey of (2Z,6Z,12Z,16Z)-27,28-dimethyl-2,7,12,17-tetraphenyl-9,10,19,20-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1(20),2,4,6,8,10,12,14,16,18-decaene?
The InChIKey is HOEMIIXPWQYEKA-ASHQTSJESA-N. The full InChI is InChI=1S/C54H38F12N4/c1-67-35-25-26-36(67)40(32-19-9-4-10-20-32)48-44(52(58,59)60)46(54(64,65)66)50-42(34-23-13-6-14-24-34)38-28-27-37(68(38)2)41(33-21-11-5-12-22-33)49-45(53(61,62)63)43(51(55,56)57)47(39(35)31-17-7-3-8-18-31)69(49)29-15-16-30-70(48)50/h3-14,17-28H,15-16,29-30H2,1-2H3/b39-35-,40-36-,41-37-,42-38-,47-39-,48-40-,49-41-,50-42-.
What are the key properties of (2Z,6Z,12Z,16Z)-27,28-dimethyl-2,7,12,17-tetraphenyl-9,10,19,20-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1(20),2,4,6,8,10,12,14,16,18-decaene?
(2Z,6Z,12Z,16Z)-27,28-dimethyl-2,7,12,17-tetraphenyl-9,10,19,20-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1(20),2,4,6,8,10,12,14,16,18-decaene has a molecular weight of 970.90 g/mol, XLogP of 11.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6Z,12Z,16Z)-27,28-dimethyl-2,7,12,17-tetraphenyl-9,10,19,20-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1(20),2,4,6,8,10,12,14,16,18-decaene is sourced from PubChem (CID 137316337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).