17-phenyl-23-[3-(4-phenylquinazolin-2-yl)phenyl]-9-thia-17,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,18,20-decaene

C46H28N4S — CID 90267168

IUPAC17-phenyl-23-[3-(4-phenylquinazolin-2-yl)phenyl]-9-thia-17,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,18,20-decaene
SMILESc1ccc(-c2nc(-c3cccc(-n4c5cc6ccn(-c7ccccc7)c6cc5c5ccc6sc7ccccc7c6c54)c3)nc3ccccc23)cc1
InChIInChI=1S/C46H28N4S/c1-3-12-29(13-4-1)44-35-18-7-9-20-38(35)47-46(48-44)31-14-11-17-33(26-31)50-40-27-30-24-25-49(32-15-5-2-6-16-32)39(30)28-37(40)34-22-23-42-43(45(34)50)36-19-8-10-21-41(36)51-42/h1-28H
InChIKeyQKKDXTKVRQMBPG-UHFFFAOYSA-N
MW668.83 g/mol
LogP12.37
Rot. Bonds4

About 17-phenyl-23-[3-(4-phenylquinazolin-2-yl)phenyl]-9-thia-17,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,18,20-decaene

17-phenyl-23-[3-(4-phenylquinazolin-2-yl)phenyl]-9-thia-17,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,18,20-decaene (PubChem CID 90267168) has the molecular formula C46H28N4S and a molecular weight of 668.83 g/mol. Its IUPAC name is 17-phenyl-23-[3-(4-phenylquinazolin-2-yl)phenyl]-9-thia-17,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,18,20-decaene.

Molecular Properties

Compound Name17-phenyl-23-[3-(4-phenylquinazolin-2-yl)phenyl]-9-thia-17,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,18,20-decaene
PubChem CID90267168
Molecular FormulaC46H28N4S
Molecular Weight668.83 g/mol
Exact Mass668.20
IUPAC Name17-phenyl-23-[3-(4-phenylquinazolin-2-yl)phenyl]-9-thia-17,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,18,20-decaene
SMILESc1ccc(-c2nc(-c3cccc(-n4c5cc6ccn(-c7ccccc7)c6cc5c5ccc6sc7ccccc7c6c54)c3)nc3ccccc23)cc1
InChIInChI=1S/C46H28N4S/c1-3-12-29(13-4-1)44-35-18-7-9-20-38(35)47-46(48-44)31-14-11-17-33(26-31)50-40-27-30-24-25-49(32-15-5-2-6-16-32)39(30)28-37(40)34-22-23-42-43(45(34)50)36-19-8-10-21-41(36)51-42/h1-28H
InChIKeyQKKDXTKVRQMBPG-UHFFFAOYSA-N
XLogP12.37
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.83
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 17-phenyl-23-[3-(4-phenylquinazolin-2-yl)phenyl]-9-thia-17,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,18,20-decaene with MolForge

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Related Compounds

17-phenyl-23-[4-(4-phenylphenyl)quinazolin-2-yl]-9-thia-17,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,18,20-decaene
CID 90267255
9,17-diphenyl-23-[3-(4-phenylquinazolin-2-yl)phenyl]-9,17,23-triazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,18,20-decaene
CID 90267302
19-phenyl-23-(4-phenylquinazolin-2-yl)-9-thia-19,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,17,20-decaene
CID 90267553
23-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-19-phenyl-9-thia-19,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,17,20-decaene
CID 90267551
19-phenyl-23-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-thia-19,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,17,20-decaene
CID 90267532
15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[4-(4-phenylphenyl)quinazolin-2-yl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[3-(4-phenylquinazolin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylquinazolin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene
CID 158562027
3-phenyl-10-[3-(4-phenylquinazolin-2-yl)phenyl]pyrrolo[3,2-a]carbazole
CID 90062504
12-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130333843
12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 164960183
3-phenyl-9-[3-[4-(4-phenylnaphthalen-1-yl)quinazolin-2-yl]phenyl]pyrrolo[3,2-b]carbazole
CID 90062831
12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 126630823
3-phenyl-9-[3-(4-pyridin-2-ylquinazolin-2-yl)phenyl]pyrrolo[3,2-b]carbazole
CID 90062827

Frequently Asked Questions

What is the IUPAC name of 17-phenyl-23-[3-(4-phenylquinazolin-2-yl)phenyl]-9-thia-17,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,18,20-decaene?
The IUPAC name of 17-phenyl-23-[3-(4-phenylquinazolin-2-yl)phenyl]-9-thia-17,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,18,20-decaene (CID 90267168) is 17-phenyl-23-[3-(4-phenylquinazolin-2-yl)phenyl]-9-thia-17,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,18,20-decaene.
What is the SMILES notation for 17-phenyl-23-[3-(4-phenylquinazolin-2-yl)phenyl]-9-thia-17,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,18,20-decaene?
The canonical SMILES for 17-phenyl-23-[3-(4-phenylquinazolin-2-yl)phenyl]-9-thia-17,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,18,20-decaene is c1ccc(-c2nc(-c3cccc(-n4c5cc6ccn(-c7ccccc7)c6cc5c5ccc6sc7ccccc7c6c54)c3)nc3ccccc23)cc1.
What is the InChIKey of 17-phenyl-23-[3-(4-phenylquinazolin-2-yl)phenyl]-9-thia-17,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,18,20-decaene?
The InChIKey is QKKDXTKVRQMBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4S/c1-3-12-29(13-4-1)44-35-18-7-9-20-38(35)47-46(48-44)31-14-11-17-33(26-31)50-40-27-30-24-25-49(32-15-5-2-6-16-32)39(30)28-37(40)34-22-23-42-43(45(34)50)36-19-8-10-21-41(36)51-42/h1-28H.
What are the key properties of 17-phenyl-23-[3-(4-phenylquinazolin-2-yl)phenyl]-9-thia-17,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,18,20-decaene?
17-phenyl-23-[3-(4-phenylquinazolin-2-yl)phenyl]-9-thia-17,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,18,20-decaene has a molecular weight of 668.83 g/mol, XLogP of 12.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-phenyl-23-[3-(4-phenylquinazolin-2-yl)phenyl]-9-thia-17,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,18,20-decaene is sourced from PubChem (CID 90267168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).