4-phenyl-2-[20-[4-[4-phenyl-6-[3-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-5-yl]quinazoline

C79H43N5S2 — CID 139547279

IUPAC4-phenyl-2-[20-[4-[4-phenyl-6-[3-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-5-yl]quinazoline
SMILESc1ccc(-c2nc(-c3ccc(-c4cc5cccc6c5c5c4sc4cc(-c7nc(-c8ccccc8)c8ccccc8n7)cc(c45)-c4ccccc4-6)cc3)nc(-c3cccc(-c4cc5c6c(c4)sc4ccc7cccc(c7c46)-c4ccccc4-5)c3)n2)cc1
InChIInChI=1S/C79H43N5S2/c1-3-16-46(17-4-1)74-60-28-11-12-31-64(60)80-79(81-74)53-41-63-57-27-10-8-25-55(57)59-30-15-22-50-39-61(75-73(69(50)59)71(63)67(43-53)86-75)44-32-34-48(35-33-44)77-82-76(47-18-5-2-6-19-47)83-78(84-77)51-23-13-21-49(38-51)52-40-62-56-26-9-7-24-54(56)58-29-14-20-45-36-37-65-72(68(45)58)70(62)66(42-52)85-65/h1-43H
InChIKeyGUBXGJGNRJZDQT-UHFFFAOYSA-N
MW1126.38 g/mol
LogP21.82
Rot. Bonds7

About 4-phenyl-2-[20-[4-[4-phenyl-6-[3-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-5-yl]quinazoline

4-phenyl-2-[20-[4-[4-phenyl-6-[3-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-5-yl]quinazoline (PubChem CID 139547279) has the molecular formula C79H43N5S2 and a molecular weight of 1126.38 g/mol. Its IUPAC name is 4-phenyl-2-[20-[4-[4-phenyl-6-[3-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-5-yl]quinazoline.

Molecular Properties

Compound Name4-phenyl-2-[20-[4-[4-phenyl-6-[3-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-5-yl]quinazoline
PubChem CID139547279
Molecular FormulaC79H43N5S2
Molecular Weight1126.38 g/mol
Exact Mass1125.30
IUPAC Name4-phenyl-2-[20-[4-[4-phenyl-6-[3-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-5-yl]quinazoline
SMILESc1ccc(-c2nc(-c3ccc(-c4cc5cccc6c5c5c4sc4cc(-c7nc(-c8ccccc8)c8ccccc8n7)cc(c45)-c4ccccc4-6)cc3)nc(-c3cccc(-c4cc5c6c(c4)sc4ccc7cccc(c7c46)-c4ccccc4-5)c3)n2)cc1
InChIInChI=1S/C79H43N5S2/c1-3-16-46(17-4-1)74-60-28-11-12-31-64(60)80-79(81-74)53-41-63-57-27-10-8-25-55(57)59-30-15-22-50-39-61(75-73(69(50)59)71(63)67(43-53)86-75)44-32-34-48(35-33-44)77-82-76(47-18-5-2-6-19-47)83-78(84-77)51-23-13-21-49(38-51)52-40-62-56-26-9-7-24-54(56)58-29-14-20-45-36-37-65-72(68(45)58)70(62)66(42-52)85-65/h1-43H
InChIKeyGUBXGJGNRJZDQT-UHFFFAOYSA-N
XLogP21.82
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001126.38
LogP ≤ 521.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-phenyl-2-[20-[4-[4-phenyl-6-[3-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-5-yl]quinazoline with MolForge

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Related Compounds

2,4-diphenyl-6-[3-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)-1,3,5-triazine;4-phenyl-2-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)quinazoline
CID 159725085
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-phenylquinazoline
CID 149314451
2-[4-[3-(7,9-diphenyldibenzothiophen-4-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164838372
2-[3-(7,9-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164884877
2-phenyl-4-[4-[6-[4-(2-phenylquinazolin-4-yl)phenyl]dibenzothiophen-2-yl]phenyl]quinazoline
CID 155328667
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(10,15,25-trithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaen-18-yl)-1,3,5-triazine
CID 162700587
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenylquinazoline
CID 163677058
4-phenyl-2-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]quinazoline
CID 155156227
2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-[3-(9-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 170214084
23-[4-(6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-phenanthro[9,10-b]pyrazin-10-yl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;4-phenyl-2-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)quinazoline
CID 159885173
2,4-diphenyl-6-[3-[3-[6-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-yl]phenyl]phenyl]-1,3,5-triazine
CID 134430186
4-phenyl-2-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)quinazoline
CID 129272234

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[20-[4-[4-phenyl-6-[3-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-5-yl]quinazoline?
The IUPAC name of 4-phenyl-2-[20-[4-[4-phenyl-6-[3-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-5-yl]quinazoline (CID 139547279) is 4-phenyl-2-[20-[4-[4-phenyl-6-[3-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-5-yl]quinazoline.
What is the SMILES notation for 4-phenyl-2-[20-[4-[4-phenyl-6-[3-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-5-yl]quinazoline?
The canonical SMILES for 4-phenyl-2-[20-[4-[4-phenyl-6-[3-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-5-yl]quinazoline is c1ccc(-c2nc(-c3ccc(-c4cc5cccc6c5c5c4sc4cc(-c7nc(-c8ccccc8)c8ccccc8n7)cc(c45)-c4ccccc4-6)cc3)nc(-c3cccc(-c4cc5c6c(c4)sc4ccc7cccc(c7c46)-c4ccccc4-5)c3)n2)cc1.
What is the InChIKey of 4-phenyl-2-[20-[4-[4-phenyl-6-[3-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-5-yl]quinazoline?
The InChIKey is GUBXGJGNRJZDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H43N5S2/c1-3-16-46(17-4-1)74-60-28-11-12-31-64(60)80-79(81-74)53-41-63-57-27-10-8-25-55(57)59-30-15-22-50-39-61(75-73(69(50)59)71(63)67(43-53)86-75)44-32-34-48(35-33-44)77-82-76(47-18-5-2-6-19-47)83-78(84-77)51-23-13-21-49(38-51)52-40-62-56-26-9-7-24-54(56)58-29-14-20-45-36-37-65-72(68(45)58)70(62)66(42-52)85-65/h1-43H.
What are the key properties of 4-phenyl-2-[20-[4-[4-phenyl-6-[3-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-5-yl]quinazoline?
4-phenyl-2-[20-[4-[4-phenyl-6-[3-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-5-yl]quinazoline has a molecular weight of 1126.38 g/mol, XLogP of 21.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[20-[4-[4-phenyl-6-[3-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-5-yl]quinazoline is sourced from PubChem (CID 139547279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).