3-[3-[7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]phenyl]benzonitrile;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-isocyanophenyl]-7,12-diphenylbenzo[k]fluoranthene;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-(4-isocyanophenyl)phenyl]-7,12-diphenylbenzo[k]fluoranthene

C205H121N3 — CID 159586697

IUPAC3-[3-[7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]phenyl]benzonitrile;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-isocyanophenyl]-7,12-diphenylbenzo[k]fluoranthene;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-(4-isocyanophenyl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
SMILESN#Cc1cccc(-c2cccc(-c3ccc4c5c(cccc35)-c3c-4c(-c4ccc(-c5ccccc5)cc4)c4ccccc4c3-c3ccc(-c4ccccc4)cc3)c2)c1.[C-]#[N+]c1cc(-c2ccc3c4c(cccc24)-c2c-3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)ccc1-c1ccc2c3c(cccc13)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1.[C-]#[N+]c1ccc(-c2cc(-c3ccc4c5c(cccc35)-c3c-4c(-c4ccccc4)c4ccccc4c3-c3ccccc3)ccc2-c2ccc3c4c(cccc24)-c2c-3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc1
InChIInChI=1S/C77H45N.C71H41N.C57H35N/c1-78-53-39-36-47(37-40-53)67-46-52(54-42-44-65-72-57(54)32-18-34-63(72)74-68(48-20-6-2-7-21-48)59-28-14-16-30-61(59)70(76(65)74)50-24-10-4-11-25-50)38-41-56(67)55-43-45-66-73-58(55)33-19-35-64(73)75-69(49-22-8-3-9-23-49)60-29-15-17-31-62(60)71(77(66)75)51-26-12-5-13-27-51;1-72-61-42-47(48-38-40-59-66-51(48)32-18-34-57(66)68-62(43-20-6-2-7-21-43)53-28-14-16-30-55(53)64(70(59)68)45-24-10-4-11-25-45)36-37-50(61)49-39-41-60-67-52(49)33-19-35-58(67)69-63(44-22-8-3-9-23-44)54-29-15-17-31-56(54)65(71(60)69)46-26-12-5-13-27-46;58-36-37-12-9-17-44(34-37)45-18-10-19-46(35-45)47-32-33-52-55-48(47)22-11-23-51(55)56-53(42-28-24-40(25-29-42)38-13-3-1-4-14-38)49-20-7-8-21-50(49)54(57(52)56)43-30-26-41(27-31-43)39-15-5-2-6-16-39/h2-46H;2-42H;1-35H
InChIKeyMJSBGMDVHXMPHH-UHFFFAOYSA-N
MW2626.24 g/mol
LogP57.48
Rot. Bonds19

About 3-[3-[7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]phenyl]benzonitrile;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-isocyanophenyl]-7,12-diphenylbenzo[k]fluoranthene;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-(4-isocyanophenyl)phenyl]-7,12-diphenylbenzo[k]fluoranthene

3-[3-[7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]phenyl]benzonitrile;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-isocyanophenyl]-7,12-diphenylbenzo[k]fluoranthene;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-(4-isocyanophenyl)phenyl]-7,12-diphenylbenzo[k]fluoranthene (PubChem CID 159586697) has the molecular formula C205H121N3 and a molecular weight of 2626.24 g/mol. Its IUPAC name is 3-[3-[7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]phenyl]benzonitrile;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-isocyanophenyl]-7,12-diphenylbenzo[k]fluoranthene;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-(4-isocyanophenyl)phenyl]-7,12-diphenylbenzo[k]fluoranthene.

Molecular Properties

Compound Name3-[3-[7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]phenyl]benzonitrile;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-isocyanophenyl]-7,12-diphenylbenzo[k]fluoranthene;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-(4-isocyanophenyl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
PubChem CID159586697
Molecular FormulaC205H121N3
Molecular Weight2626.24 g/mol
Exact Mass2623.96
IUPAC Name3-[3-[7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]phenyl]benzonitrile;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-isocyanophenyl]-7,12-diphenylbenzo[k]fluoranthene;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-(4-isocyanophenyl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
SMILESN#Cc1cccc(-c2cccc(-c3ccc4c5c(cccc35)-c3c-4c(-c4ccc(-c5ccccc5)cc4)c4ccccc4c3-c3ccc(-c4ccccc4)cc3)c2)c1.[C-]#[N+]c1cc(-c2ccc3c4c(cccc24)-c2c-3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)ccc1-c1ccc2c3c(cccc13)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1.[C-]#[N+]c1ccc(-c2cc(-c3ccc4c5c(cccc35)-c3c-4c(-c4ccccc4)c4ccccc4c3-c3ccccc3)ccc2-c2ccc3c4c(cccc24)-c2c-3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc1
InChIInChI=1S/C77H45N.C71H41N.C57H35N/c1-78-53-39-36-47(37-40-53)67-46-52(54-42-44-65-72-57(54)32-18-34-63(72)74-68(48-20-6-2-7-21-48)59-28-14-16-30-61(59)70(76(65)74)50-24-10-4-11-25-50)38-41-56(67)55-43-45-66-73-58(55)33-19-35-64(73)75-69(49-22-8-3-9-23-49)60-29-15-17-31-62(60)71(77(66)75)51-26-12-5-13-27-51;1-72-61-42-47(48-38-40-59-66-51(48)32-18-34-57(66)68-62(43-20-6-2-7-21-43)53-28-14-16-30-55(53)64(70(59)68)45-24-10-4-11-25-45)36-37-50(61)49-39-41-60-67-52(49)33-19-35-58(67)69-63(44-22-8-3-9-23-44)54-29-15-17-31-56(54)65(71(60)69)46-26-12-5-13-27-46;58-36-37-12-9-17-44(34-37)45-18-10-19-46(35-45)47-32-33-52-55-48(47)22-11-23-51(55)56-53(42-28-24-40(25-29-42)38-13-3-1-4-14-38)49-20-7-8-21-50(49)54(57(52)56)43-30-26-41(27-31-43)39-15-5-2-6-16-39/h2-46H;2-42H;1-35H
InChIKeyMJSBGMDVHXMPHH-UHFFFAOYSA-N
XLogP57.48
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms208
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002626.24
LogP ≤ 557.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-[3-[7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]phenyl]benzonitrile;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-isocyanophenyl]-7,12-diphenylbenzo[k]fluoranthene;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-(4-isocyanophenyl)phenyl]-7,12-diphenylbenzo[k]fluoranthene 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

3-[3-(7,9,12-triphenylbenzo[k]fluoranthen-4-yl)phenyl]benzonitrile
CID 166868366
4-[4-[7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]phenyl]benzonitrile
CID 70847205
3-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzonitrile;4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzonitrile;3-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile;4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile;2-[4-[5-(2-isocyanophenyl)naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 162237222
7,12-diphenyl-3-[3-(4-phenylphenyl)phenyl]benzo[k]fluoranthene;ethane
CID 143739700
4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)phenyl]benzonitrile
CID 118410686
4-[3-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)phenyl]benzonitrile
CID 70847201
3-[4-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]benzonitrile;4-[3-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]benzonitrile;4-[4-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]benzonitrile;5-[6-[2-(4-isocyanophenyl)phenyl]naphthalen-2-yl]benzo[c]phenanthrene;4-(8-phenylbenzo[c]phenanthren-5-yl)benzonitrile
CID 159499972
2-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]benzonitrile;3-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]benzonitrile;2-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzonitrile;3-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzonitrile;2-[4-[2-(4-isocyanophenyl)naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[2-[4-(4-isocyanophenyl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 160767645
2-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]benzonitrile;3-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]benzonitrile;2-[4-[2-(4-isocyanophenyl)naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[2-[4-(4-isocyanophenyl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 159635225
3-[9,10-diphenyl-7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]-9,10-diphenyl-7,12-bis(4-phenylphenyl)benzo[k]fluoranthene
CID 58988857
12-phenyl-7-(4-phenylphenyl)-4-[12-phenyl-7-(4-phenylphenyl)benzo[k]fluoranthen-4-yl]benzo[k]fluoranthene
CID 58988853
4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]naphthalene-1-carbonitrile
CID 70847157

Frequently Asked Questions

What is the IUPAC name of 3-[3-[7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]phenyl]benzonitrile;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-isocyanophenyl]-7,12-diphenylbenzo[k]fluoranthene;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-(4-isocyanophenyl)phenyl]-7,12-diphenylbenzo[k]fluoranthene?
The IUPAC name of 3-[3-[7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]phenyl]benzonitrile;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-isocyanophenyl]-7,12-diphenylbenzo[k]fluoranthene;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-(4-isocyanophenyl)phenyl]-7,12-diphenylbenzo[k]fluoranthene (CID 159586697) is 3-[3-[7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]phenyl]benzonitrile;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-isocyanophenyl]-7,12-diphenylbenzo[k]fluoranthene;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-(4-isocyanophenyl)phenyl]-7,12-diphenylbenzo[k]fluoranthene.
What is the SMILES notation for 3-[3-[7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]phenyl]benzonitrile;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-isocyanophenyl]-7,12-diphenylbenzo[k]fluoranthene;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-(4-isocyanophenyl)phenyl]-7,12-diphenylbenzo[k]fluoranthene?
The canonical SMILES for 3-[3-[7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]phenyl]benzonitrile;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-isocyanophenyl]-7,12-diphenylbenzo[k]fluoranthene;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-(4-isocyanophenyl)phenyl]-7,12-diphenylbenzo[k]fluoranthene is N#Cc1cccc(-c2cccc(-c3ccc4c5c(cccc35)-c3c-4c(-c4ccc(-c5ccccc5)cc4)c4ccccc4c3-c3ccc(-c4ccccc4)cc3)c2)c1.[C-]#[N+]c1cc(-c2ccc3c4c(cccc24)-c2c-3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)ccc1-c1ccc2c3c(cccc13)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1.[C-]#[N+]c1ccc(-c2cc(-c3ccc4c5c(cccc35)-c3c-4c(-c4ccccc4)c4ccccc4c3-c3ccccc3)ccc2-c2ccc3c4c(cccc24)-c2c-3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc1.
What is the InChIKey of 3-[3-[7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]phenyl]benzonitrile;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-isocyanophenyl]-7,12-diphenylbenzo[k]fluoranthene;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-(4-isocyanophenyl)phenyl]-7,12-diphenylbenzo[k]fluoranthene?
The InChIKey is MJSBGMDVHXMPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H45N.C71H41N.C57H35N/c1-78-53-39-36-47(37-40-53)67-46-52(54-42-44-65-72-57(54)32-18-34-63(72)74-68(48-20-6-2-7-21-48)59-28-14-16-30-61(59)70(76(65)74)50-24-10-4-11-25-50)38-41-56(67)55-43-45-66-73-58(55)33-19-35-64(73)75-69(49-22-8-3-9-23-49)60-29-15-17-31-62(60)71(77(66)75)51-26-12-5-13-27-51;1-72-61-42-47(48-38-40-59-66-51(48)32-18-34-57(66)68-62(43-20-6-2-7-21-43)53-28-14-16-30-55(53)64(70(59)68)45-24-10-4-11-25-45)36-37-50(61)49-39-41-60-67-52(49)33-19-35-58(67)69-63(44-22-8-3-9-23-44)54-29-15-17-31-56(54)65(71(60)69)46-26-12-5-13-27-46;58-36-37-12-9-17-44(34-37)45-18-10-19-46(35-45)47-32-33-52-55-48(47)22-11-23-51(55)56-53(42-28-24-40(25-29-42)38-13-3-1-4-14-38)49-20-7-8-21-50(49)54(57(52)56)43-30-26-41(27-31-43)39-15-5-2-6-16-39/h2-46H;2-42H;1-35H.
What are the key properties of 3-[3-[7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]phenyl]benzonitrile;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-isocyanophenyl]-7,12-diphenylbenzo[k]fluoranthene;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-(4-isocyanophenyl)phenyl]-7,12-diphenylbenzo[k]fluoranthene?
3-[3-[7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]phenyl]benzonitrile;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-isocyanophenyl]-7,12-diphenylbenzo[k]fluoranthene;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-(4-isocyanophenyl)phenyl]-7,12-diphenylbenzo[k]fluoranthene has a molecular weight of 2626.24 g/mol, XLogP of 57.48, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]phenyl]benzonitrile;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-isocyanophenyl]-7,12-diphenylbenzo[k]fluoranthene;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-(4-isocyanophenyl)phenyl]-7,12-diphenylbenzo[k]fluoranthene is sourced from PubChem (CID 159586697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).