(1Z,7Z,11Z,17Z)-27,28-dimethyl-2,7,12,17-tetraphenyl-4,5,14,15-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1,3,5,7,9,11,13,15,17,19-decaene

C54H38F12N4 — CID 137316338

IUPAC(1Z,7Z,11Z,17Z)-27,28-dimethyl-2,7,12,17-tetraphenyl-4,5,14,15-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1,3,5,7,9,11,13,15,17,19-decaene
SMILESCn1c2c(C(F)(F)F)c(C(F)(F)F)c1/C(c1ccccc1)=c1/cc/c3n1CCCCn1/c(cc/c1=C(\c1ccccc1)c1c(C(F)(F)F)c(C(F)(F)F)c(n1C)/C=3c1ccccc1)=C\2c1ccccc1
InChIInChI=1S/C54H38F12N4/c1-67-47-39(31-17-7-3-8-18-31)35-25-27-37-41(33-21-11-5-12-22-33)49-45(53(61,62)63)46(54(64,65)66)50(68(49)2)42(34-23-13-6-14-24-34)38-28-26-36(70(38)30-16-15-29-69(35)37)40(32-19-9-4-10-20-32)48(67)44(52(58,59)60)43(47)51(55,56)57/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-
InChIKeyDSZZMOHOKZOLLT-ASHQTSJESA-N
MW970.90 g/mol
LogP11.14
Rot. Bonds4

About (1Z,7Z,11Z,17Z)-27,28-dimethyl-2,7,12,17-tetraphenyl-4,5,14,15-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1,3,5,7,9,11,13,15,17,19-decaene

(1Z,7Z,11Z,17Z)-27,28-dimethyl-2,7,12,17-tetraphenyl-4,5,14,15-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1,3,5,7,9,11,13,15,17,19-decaene (PubChem CID 137316338) has the molecular formula C54H38F12N4 and a molecular weight of 970.90 g/mol. Its IUPAC name is (1Z,7Z,11Z,17Z)-27,28-dimethyl-2,7,12,17-tetraphenyl-4,5,14,15-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1,3,5,7,9,11,13,15,17,19-decaene.

Molecular Properties

Compound Name(1Z,7Z,11Z,17Z)-27,28-dimethyl-2,7,12,17-tetraphenyl-4,5,14,15-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1,3,5,7,9,11,13,15,17,19-decaene
PubChem CID137316338
Molecular FormulaC54H38F12N4
Molecular Weight970.90 g/mol
Exact Mass970.29
IUPAC Name(1Z,7Z,11Z,17Z)-27,28-dimethyl-2,7,12,17-tetraphenyl-4,5,14,15-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1,3,5,7,9,11,13,15,17,19-decaene
SMILESCn1c2c(C(F)(F)F)c(C(F)(F)F)c1/C(c1ccccc1)=c1/cc/c3n1CCCCn1/c(cc/c1=C(\c1ccccc1)c1c(C(F)(F)F)c(C(F)(F)F)c(n1C)/C=3c1ccccc1)=C\2c1ccccc1
InChIInChI=1S/C54H38F12N4/c1-67-47-39(31-17-7-3-8-18-31)35-25-27-37-41(33-21-11-5-12-22-33)49-45(53(61,62)63)46(54(64,65)66)50(68(49)2)42(34-23-13-6-14-24-34)38-28-26-36(70(38)30-16-15-29-69(35)37)40(32-19-9-4-10-20-32)48(67)44(52(58,59)60)43(47)51(55,56)57/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-
InChIKeyDSZZMOHOKZOLLT-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 (1Z,7Z,11Z,17Z)-27,28-dimethyl-2,7,12,17-tetraphenyl-4,5,14,15-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1,3,5,7,9,11,13,15,17,19-decaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(E)-2-[12-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,11-diethyl-2,2-difluoro-6,10-dimethyl-8-(2,3,4,5,6-pentafluorophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]-N,N-dimethylaniline
CID 49794459
2,3,7,8,12,13,17,18-Octafluoro-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin
CID 54568080
1-methyl-2,3,4,5-tetraphenyl-1H-pyrrole
CID 12457551
1-Benzyl-2,4-dimethyl-3-phenyl-5-(trifluoromethyl)pyrrole
CID 16658265
2,3,7,8,17,18,22,24-Octaethyl-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin
CID 91135125
8-[4-(5,11-Diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]-5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 101763503
5,6,11-Triethyl-2,2-difluoro-4,10-dimethyl-8-(4-methylphenyl)-12-[5,10,11-triethyl-2,2-difluoro-6,12-dimethyl-8-(4-methylphenyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 101848759
2,3,4,5-Tetrakis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrole
CID 102204600
(1Z,4Z,10Z,14Z)-24-(3-bromopropyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-22,23-dihydro-21H-porphyrin
CID 102296620
(1Z,4Z,10Z,14Z)-22,24-bis(3-bromopropyl)-5,10,15,20-tetraphenyl-7,8,17,18-tetrakis(trifluoromethyl)-21,23-dihydroporphyrin
CID 102296621
(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-21,22,23,24-tetrahydroporphyrin
CID 102296625
1-[(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-23,24-dihydro-22H-porphyrin-21-yl]ethanone
CID 102296626

Frequently Asked Questions

What is the IUPAC name of (1Z,7Z,11Z,17Z)-27,28-dimethyl-2,7,12,17-tetraphenyl-4,5,14,15-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1,3,5,7,9,11,13,15,17,19-decaene?
The IUPAC name of (1Z,7Z,11Z,17Z)-27,28-dimethyl-2,7,12,17-tetraphenyl-4,5,14,15-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1,3,5,7,9,11,13,15,17,19-decaene (CID 137316338) is (1Z,7Z,11Z,17Z)-27,28-dimethyl-2,7,12,17-tetraphenyl-4,5,14,15-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1,3,5,7,9,11,13,15,17,19-decaene.
What is the SMILES notation for (1Z,7Z,11Z,17Z)-27,28-dimethyl-2,7,12,17-tetraphenyl-4,5,14,15-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1,3,5,7,9,11,13,15,17,19-decaene?
The canonical SMILES for (1Z,7Z,11Z,17Z)-27,28-dimethyl-2,7,12,17-tetraphenyl-4,5,14,15-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1,3,5,7,9,11,13,15,17,19-decaene is Cn1c2c(C(F)(F)F)c(C(F)(F)F)c1/C(c1ccccc1)=c1/cc/c3n1CCCCn1/c(cc/c1=C(\c1ccccc1)c1c(C(F)(F)F)c(C(F)(F)F)c(n1C)/C=3c1ccccc1)=C\2c1ccccc1.
What is the InChIKey of (1Z,7Z,11Z,17Z)-27,28-dimethyl-2,7,12,17-tetraphenyl-4,5,14,15-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1,3,5,7,9,11,13,15,17,19-decaene?
The InChIKey is DSZZMOHOKZOLLT-ASHQTSJESA-N. The full InChI is InChI=1S/C54H38F12N4/c1-67-47-39(31-17-7-3-8-18-31)35-25-27-37-41(33-21-11-5-12-22-33)49-45(53(61,62)63)46(54(64,65)66)50(68(49)2)42(34-23-13-6-14-24-34)38-28-26-36(70(38)30-16-15-29-69(35)37)40(32-19-9-4-10-20-32)48(67)44(52(58,59)60)43(47)51(55,56)57/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 (1Z,7Z,11Z,17Z)-27,28-dimethyl-2,7,12,17-tetraphenyl-4,5,14,15-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1,3,5,7,9,11,13,15,17,19-decaene?
(1Z,7Z,11Z,17Z)-27,28-dimethyl-2,7,12,17-tetraphenyl-4,5,14,15-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1,3,5,7,9,11,13,15,17,19-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 (1Z,7Z,11Z,17Z)-27,28-dimethyl-2,7,12,17-tetraphenyl-4,5,14,15-tetrakis(trifluoromethyl)-21,26,27,28-tetrazahexacyclo[9.9.6.13,6.113,16.08,26.018,21]octacosa-1,3,5,7,9,11,13,15,17,19-decaene is sourced from PubChem (CID 137316338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).