17-phenyl-23-[3-(4-phenylquinazolin-2-yl)phenyl]-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene

C46H28N4S — CID 90267137

IUPAC17-phenyl-23-[3-(4-phenylquinazolin-2-yl)phenyl]-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene
SMILESc1ccc(-c2nc(-c3cccc(-n4c5cc6ccn(-c7ccccc7)c6cc5c5ccc6c7ccccc7sc6c54)c3)nc3ccccc23)cc1
InChIInChI=1S/C46H28N4S/c1-3-12-29(13-4-1)43-37-19-7-9-20-39(37)47-46(48-43)31-14-11-17-33(26-31)50-41-27-30-24-25-49(32-15-5-2-6-16-32)40(30)28-38(41)35-22-23-36-34-18-8-10-21-42(34)51-45(36)44(35)50/h1-28H
InChIKeyJOJSMZAUSQWILW-UHFFFAOYSA-N
MW668.83 g/mol
LogP12.37
Rot. Bonds4

About 17-phenyl-23-[3-(4-phenylquinazolin-2-yl)phenyl]-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene

17-phenyl-23-[3-(4-phenylquinazolin-2-yl)phenyl]-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene (PubChem CID 90267137) 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]-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene.

Molecular Properties

Compound Name17-phenyl-23-[3-(4-phenylquinazolin-2-yl)phenyl]-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene
PubChem CID90267137
Molecular FormulaC46H28N4S
Molecular Weight668.83 g/mol
Exact Mass668.20
IUPAC Name17-phenyl-23-[3-(4-phenylquinazolin-2-yl)phenyl]-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene
SMILESc1ccc(-c2nc(-c3cccc(-n4c5cc6ccn(-c7ccccc7)c6cc5c5ccc6c7ccccc7sc6c54)c3)nc3ccccc23)cc1
InChIInChI=1S/C46H28N4S/c1-3-12-29(13-4-1)43-37-19-7-9-20-39(37)47-46(48-43)31-14-11-17-33(26-31)50-41-27-30-24-25-49(32-15-5-2-6-16-32)40(30)28-38(41)35-22-23-36-34-18-8-10-21-42(34)51-45(36)44(35)50/h1-28H
InChIKeyJOJSMZAUSQWILW-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]-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-phenyl-23-[3-(4-phenylquinazolin-2-yl)phenyl]-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene?
The IUPAC name of 17-phenyl-23-[3-(4-phenylquinazolin-2-yl)phenyl]-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene (CID 90267137) is 17-phenyl-23-[3-(4-phenylquinazolin-2-yl)phenyl]-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene.
What is the SMILES notation for 17-phenyl-23-[3-(4-phenylquinazolin-2-yl)phenyl]-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene?
The canonical SMILES for 17-phenyl-23-[3-(4-phenylquinazolin-2-yl)phenyl]-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene is c1ccc(-c2nc(-c3cccc(-n4c5cc6ccn(-c7ccccc7)c6cc5c5ccc6c7ccccc7sc6c54)c3)nc3ccccc23)cc1.
What is the InChIKey of 17-phenyl-23-[3-(4-phenylquinazolin-2-yl)phenyl]-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene?
The InChIKey is JOJSMZAUSQWILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4S/c1-3-12-29(13-4-1)43-37-19-7-9-20-39(37)47-46(48-43)31-14-11-17-33(26-31)50-41-27-30-24-25-49(32-15-5-2-6-16-32)40(30)28-38(41)35-22-23-36-34-18-8-10-21-42(34)51-45(36)44(35)50/h1-28H.
What are the key properties of 17-phenyl-23-[3-(4-phenylquinazolin-2-yl)phenyl]-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene?
17-phenyl-23-[3-(4-phenylquinazolin-2-yl)phenyl]-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(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]-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene is sourced from PubChem (CID 90267137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).