benzene;13-ethenyl-12-[4-(4-methyl-6-phenylpyrimidin-2-yl)phenyl]-3-phenyl-14-[(Z)-prop-1-enyl]-3,12-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-decaene

C55H42N4 — CID 144726126

IUPACbenzene;13-ethenyl-12-[4-(4-methyl-6-phenylpyrimidin-2-yl)phenyl]-3-phenyl-14-[(Z)-prop-1-enyl]-3,12-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-decaene
SMILESC=Cc1c(/C=C\C)c2c3c(c4c(c5ccccc5n4-c4ccccc4)c2n1-c1ccc(-c2nc(C)cc(-c4ccccc4)n2)cc1)Cc1ccccc1-3.c1ccccc1
InChIInChI=1S/C49H36N4.C6H6/c1-4-16-38-42(5-2)52(36-27-25-33(26-28-36)49-50-31(3)29-41(51-49)32-17-8-6-9-18-32)48-45(38)44-37-22-13-12-19-34(37)30-40(44)47-46(48)39-23-14-15-24-43(39)53(47)35-20-10-7-11-21-35;1-2-4-6-5-3-1/h4-29H,2,30H2,1,3H3;1-6H/b16-4-;
InChIKeyJURACQIPFOVQKK-DQEXCLQCSA-N
MW758.97 g/mol
LogP14.09
Rot. Bonds6

About benzene;13-ethenyl-12-[4-(4-methyl-6-phenylpyrimidin-2-yl)phenyl]-3-phenyl-14-[(Z)-prop-1-enyl]-3,12-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-decaene

benzene;13-ethenyl-12-[4-(4-methyl-6-phenylpyrimidin-2-yl)phenyl]-3-phenyl-14-[(Z)-prop-1-enyl]-3,12-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-decaene (PubChem CID 144726126) has the molecular formula C55H42N4 and a molecular weight of 758.97 g/mol. Its IUPAC name is benzene;13-ethenyl-12-[4-(4-methyl-6-phenylpyrimidin-2-yl)phenyl]-3-phenyl-14-[(Z)-prop-1-enyl]-3,12-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-decaene.

Molecular Properties

Compound Namebenzene;13-ethenyl-12-[4-(4-methyl-6-phenylpyrimidin-2-yl)phenyl]-3-phenyl-14-[(Z)-prop-1-enyl]-3,12-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-decaene
PubChem CID144726126
Molecular FormulaC55H42N4
Molecular Weight758.97 g/mol
Exact Mass758.34
IUPAC Namebenzene;13-ethenyl-12-[4-(4-methyl-6-phenylpyrimidin-2-yl)phenyl]-3-phenyl-14-[(Z)-prop-1-enyl]-3,12-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-decaene
SMILESC=Cc1c(/C=C\C)c2c3c(c4c(c5ccccc5n4-c4ccccc4)c2n1-c1ccc(-c2nc(C)cc(-c4ccccc4)n2)cc1)Cc1ccccc1-3.c1ccccc1
InChIInChI=1S/C49H36N4.C6H6/c1-4-16-38-42(5-2)52(36-27-25-33(26-28-36)49-50-31(3)29-41(51-49)32-17-8-6-9-18-32)48-45(38)44-37-22-13-12-19-34(37)30-40(44)47-46(48)39-23-14-15-24-43(39)53(47)35-20-10-7-11-21-35;1-2-4-6-5-3-1/h4-29H,2,30H2,1,3H3;1-6H/b16-4-;
InChIKeyJURACQIPFOVQKK-DQEXCLQCSA-N
XLogP14.09
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.97
LogP ≤ 514.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzene;13-ethenyl-12-[4-(4-methyl-6-phenylpyrimidin-2-yl)phenyl]-3-phenyl-14-[(Z)-prop-1-enyl]-3,12-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-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

13-ethenyl-9,14,23-triphenyl-12-[(Z)-prop-1-enyl]-9,14,23-triazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1,3,5,7,10,12,15,17,19,21-decaene
CID 144536744
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-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 131999007
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-ethenyl-3-phenyl-1-[(Z)-prop-1-enyl]pyrrolo[2,3-k]phenanthridine
CID 129127682
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 135227760
13-ethenyl-9-phenyl-12-(4-phenylquinazolin-2-yl)-14-[(Z)-prop-1-enyl]-9,12-diazaheptacyclo[14.12.0.02,10.03,8.011,15.017,22.023,28]octacosa-1(16),2(10),3,5,7,11(15),13,17,19,21,23,25,27-tridecaene
CID 134370587
buta-1,3-diene;9-[4-[4-[(1Z,3Z)-penta-1,3-dienyl]-6-phenylpyrimidin-2-yl]phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene
CID 144696773
1-[4-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-4-methyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrido[3,4-b]indole
CID 146480990
18-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-phenyl-21-oxa-9,18-diazaheptacyclo[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 118635349
9,18,27-tris[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 135227811
18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-9,18-diazaheptacyclo[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 118635840
12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5,7-diphenylindolo[3,2-a]carbazole
CID 138649778
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-ethenyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrrolo[2,3-b]carbazole
CID 138534156

Frequently Asked Questions

What is the IUPAC name of benzene;13-ethenyl-12-[4-(4-methyl-6-phenylpyrimidin-2-yl)phenyl]-3-phenyl-14-[(Z)-prop-1-enyl]-3,12-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-decaene?
The IUPAC name of benzene;13-ethenyl-12-[4-(4-methyl-6-phenylpyrimidin-2-yl)phenyl]-3-phenyl-14-[(Z)-prop-1-enyl]-3,12-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-decaene (CID 144726126) is benzene;13-ethenyl-12-[4-(4-methyl-6-phenylpyrimidin-2-yl)phenyl]-3-phenyl-14-[(Z)-prop-1-enyl]-3,12-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-decaene.
What is the SMILES notation for benzene;13-ethenyl-12-[4-(4-methyl-6-phenylpyrimidin-2-yl)phenyl]-3-phenyl-14-[(Z)-prop-1-enyl]-3,12-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-decaene?
The canonical SMILES for benzene;13-ethenyl-12-[4-(4-methyl-6-phenylpyrimidin-2-yl)phenyl]-3-phenyl-14-[(Z)-prop-1-enyl]-3,12-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-decaene is C=Cc1c(/C=C\C)c2c3c(c4c(c5ccccc5n4-c4ccccc4)c2n1-c1ccc(-c2nc(C)cc(-c4ccccc4)n2)cc1)Cc1ccccc1-3.c1ccccc1.
What is the InChIKey of benzene;13-ethenyl-12-[4-(4-methyl-6-phenylpyrimidin-2-yl)phenyl]-3-phenyl-14-[(Z)-prop-1-enyl]-3,12-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-decaene?
The InChIKey is JURACQIPFOVQKK-DQEXCLQCSA-N. The full InChI is InChI=1S/C49H36N4.C6H6/c1-4-16-38-42(5-2)52(36-27-25-33(26-28-36)49-50-31(3)29-41(51-49)32-17-8-6-9-18-32)48-45(38)44-37-22-13-12-19-34(37)30-40(44)47-46(48)39-23-14-15-24-43(39)53(47)35-20-10-7-11-21-35;1-2-4-6-5-3-1/h4-29H,2,30H2,1,3H3;1-6H/b16-4-;.
What are the key properties of benzene;13-ethenyl-12-[4-(4-methyl-6-phenylpyrimidin-2-yl)phenyl]-3-phenyl-14-[(Z)-prop-1-enyl]-3,12-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-decaene?
benzene;13-ethenyl-12-[4-(4-methyl-6-phenylpyrimidin-2-yl)phenyl]-3-phenyl-14-[(Z)-prop-1-enyl]-3,12-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-decaene has a molecular weight of 758.97 g/mol, XLogP of 14.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;13-ethenyl-12-[4-(4-methyl-6-phenylpyrimidin-2-yl)phenyl]-3-phenyl-14-[(Z)-prop-1-enyl]-3,12-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-decaene is sourced from PubChem (CID 144726126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).