7,18-diphenyl-15-thia-7,18-diazanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene

C44H26N2S — CID 118602470

IUPAC7,18-diphenyl-15-thia-7,18-diazanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene
SMILESc1ccc(-n2c3cc4c5ccccc5c5ccccc5c4cc3c3ccc4c(sc5c6ccccc6n(-c6ccccc6)c45)c32)cc1
InChIInChI=1S/C44H26N2S/c1-3-13-27(14-4-1)45-39-22-12-11-21-34(39)43-42(45)35-24-23-33-38-25-36-31-19-9-7-17-29(31)30-18-8-10-20-32(30)37(36)26-40(38)46(41(33)44(35)47-43)28-15-5-2-6-16-28/h1-26H
InChIKeyXSODZULEOVHJDM-UHFFFAOYSA-N
MW614.77 g/mol
LogP12.56
Rot. Bonds2

About 7,18-diphenyl-15-thia-7,18-diazanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene

7,18-diphenyl-15-thia-7,18-diazanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene (PubChem CID 118602470) has the molecular formula C44H26N2S and a molecular weight of 614.77 g/mol. Its IUPAC name is 7,18-diphenyl-15-thia-7,18-diazanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene.

Molecular Properties

Compound Name7,18-diphenyl-15-thia-7,18-diazanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene
PubChem CID118602470
Molecular FormulaC44H26N2S
Molecular Weight614.77 g/mol
Exact Mass614.18
IUPAC Name7,18-diphenyl-15-thia-7,18-diazanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene
SMILESc1ccc(-n2c3cc4c5ccccc5c5ccccc5c4cc3c3ccc4c(sc5c6ccccc6n(-c6ccccc6)c45)c32)cc1
InChIInChI=1S/C44H26N2S/c1-3-13-27(14-4-1)45-39-22-12-11-21-34(39)43-42(45)35-24-23-33-38-25-36-31-19-9-7-17-29(31)30-18-8-10-20-32(30)37(36)26-40(38)46(41(33)44(35)47-43)28-15-5-2-6-16-28/h1-26H
InChIKeyXSODZULEOVHJDM-UHFFFAOYSA-N
XLogP12.56
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.77
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7,18-diphenyl-15-thia-7,18-diazanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene with MolForge

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Related Compounds

12-phenyl-18-[4-(9-phenylcarbazol-3-yl)phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 121286512
7,7-dimethyl-18-phenyl-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene
CID 118602496
3-(6-naphthalen-1-ylnaphthalen-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
CID 118602505
3,8-di(carbazol-9-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 67952823
23-phenyl-10-(4-phenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene
CID 89417795
10-phenyl-6-[6-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-b]indole
CID 164828249
15-phenyl-23-thia-15-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
CID 158856907
5,11-diphenyl-2-triphenylen-2-ylindolo[3,2-b]carbazole
CID 90441162
3,24-diphenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene
CID 122464954
15-phenyl-11-[3-(4-phenylphenyl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene;15-phenyl-11-[4-(3-phenylphenyl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 161459940
7-(4-methylphenyl)-5-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]indolo[2,3-b]carbazole
CID 118504699
12-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 90050986

Frequently Asked Questions

What is the IUPAC name of 7,18-diphenyl-15-thia-7,18-diazanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene?
The IUPAC name of 7,18-diphenyl-15-thia-7,18-diazanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene (CID 118602470) is 7,18-diphenyl-15-thia-7,18-diazanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene.
What is the SMILES notation for 7,18-diphenyl-15-thia-7,18-diazanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene?
The canonical SMILES for 7,18-diphenyl-15-thia-7,18-diazanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene is c1ccc(-n2c3cc4c5ccccc5c5ccccc5c4cc3c3ccc4c(sc5c6ccccc6n(-c6ccccc6)c45)c32)cc1.
What is the InChIKey of 7,18-diphenyl-15-thia-7,18-diazanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene?
The InChIKey is XSODZULEOVHJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2S/c1-3-13-27(14-4-1)45-39-22-12-11-21-34(39)43-42(45)35-24-23-33-38-25-36-31-19-9-7-17-29(31)30-18-8-10-20-32(30)37(36)26-40(38)46(41(33)44(35)47-43)28-15-5-2-6-16-28/h1-26H.
What are the key properties of 7,18-diphenyl-15-thia-7,18-diazanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene?
7,18-diphenyl-15-thia-7,18-diazanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene has a molecular weight of 614.77 g/mol, XLogP of 12.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-diphenyl-15-thia-7,18-diazanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene is sourced from PubChem (CID 118602470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).