15-(4-benzo[h]quinolin-6-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene

C44H25N3S — CID 156514666

IUPAC15-(4-benzo[h]quinolin-6-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
SMILESc1ccc2cc3c(cc2c1)nc1c2sc4cc5ccccc5cc4c2cc(-c2ccc(-c4cc5cccnc5c5ccccc45)cc2)n31
InChIInChI=1S/C44H25N3S/c1-4-11-31-24-41-36(20-28(31)8-1)37-25-39(47-40-23-30-10-3-2-9-29(30)22-38(40)46-44(47)43(37)48-41)27-17-15-26(16-18-27)35-21-32-12-7-19-45-42(32)34-14-6-5-13-33(34)35/h1-25H
InChIKeyNGZFUXKMQLMYNF-UHFFFAOYSA-N
MW627.77 g/mol
LogP12.20
Rot. Bonds2

About 15-(4-benzo[h]quinolin-6-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene

15-(4-benzo[h]quinolin-6-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene (PubChem CID 156514666) has the molecular formula C44H25N3S and a molecular weight of 627.77 g/mol. Its IUPAC name is 15-(4-benzo[h]quinolin-6-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene.

Molecular Properties

Compound Name15-(4-benzo[h]quinolin-6-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
PubChem CID156514666
Molecular FormulaC44H25N3S
Molecular Weight627.77 g/mol
Exact Mass627.18
IUPAC Name15-(4-benzo[h]quinolin-6-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
SMILESc1ccc2cc3c(cc2c1)nc1c2sc4cc5ccccc5cc4c2cc(-c2ccc(-c4cc5cccnc5c5ccccc45)cc2)n31
InChIInChI=1S/C44H25N3S/c1-4-11-31-24-41-36(20-28(31)8-1)37-25-39(47-40-23-30-10-3-2-9-29(30)22-38(40)46-44(47)43(37)48-41)27-17-15-26(16-18-27)35-21-32-12-7-19-45-42(32)34-14-6-5-13-33(34)35/h1-25H
InChIKeyNGZFUXKMQLMYNF-UHFFFAOYSA-N
XLogP12.20
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.77
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 15-(4-benzo[h]quinolin-6-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene with MolForge

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Related Compounds

3-(4-benzo[h]quinolin-6-ylphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.018,27.020,25]octacosa-1(28),3,5(13),6,8,10,14,16,18,20,22,24,26-tridecaene
CID 156514824
11-[4-[4-(4-benzo[h]quinolin-6-ylphenyl)naphthalen-1-yl]phenyl]-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,11,14,16,18,20,22-undecaene
CID 156515032
15-(4-dibenzothiophen-4-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
CID 156514900
16-(4-benzo[h]quinolin-6-ylphenyl)-25-[5-[4-(9,9-diphenylfluoren-4-yl)phenyl]-8-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18,20,22,24,26,28,30-pentadecaen-16-yl)phenyl]naphthalen-2-yl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene
CID 156514707
15-(4-dibenzofuran-4-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
CID 156514867
15-[4-(4-carbazol-9-ylphenyl)phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
CID 156514683
3-[4-[4-(4-benzo[h]quinolin-6-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene
CID 156515192
16-[4-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21(30),22,24,26,28-pentadecaene
CID 156514716
15-[4-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-yl)phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
CID 156515177
11-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,11,14,16,18,20,22-undecaene
CID 156515028
12-(4-phenanthridin-3-ylphenyl)-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(24),2(10),4,6,8,11,14,16,18,20,22-undecaene
CID 156515303
11-[4-[4-(4-dibenzofuran-4-ylphenyl)naphthalen-1-yl]phenyl]-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,11,14,16,18,20,22-undecaene
CID 156515027

Frequently Asked Questions

What is the IUPAC name of 15-(4-benzo[h]quinolin-6-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene?
The IUPAC name of 15-(4-benzo[h]quinolin-6-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene (CID 156514666) is 15-(4-benzo[h]quinolin-6-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene.
What is the SMILES notation for 15-(4-benzo[h]quinolin-6-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene?
The canonical SMILES for 15-(4-benzo[h]quinolin-6-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene is c1ccc2cc3c(cc2c1)nc1c2sc4cc5ccccc5cc4c2cc(-c2ccc(-c4cc5cccnc5c5ccccc45)cc2)n31.
What is the InChIKey of 15-(4-benzo[h]quinolin-6-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene?
The InChIKey is NGZFUXKMQLMYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N3S/c1-4-11-31-24-41-36(20-28(31)8-1)37-25-39(47-40-23-30-10-3-2-9-29(30)22-38(40)46-44(47)43(37)48-41)27-17-15-26(16-18-27)35-21-32-12-7-19-45-42(32)34-14-6-5-13-33(34)35/h1-25H.
What are the key properties of 15-(4-benzo[h]quinolin-6-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene?
15-(4-benzo[h]quinolin-6-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene has a molecular weight of 627.77 g/mol, XLogP of 12.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-benzo[h]quinolin-6-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene is sourced from PubChem (CID 156514666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).