18-phenyl-29-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-18,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3,5,7,11,13,15,17(25),19,21,23,26-tridecaene

C54H30N4S2 — CID 130381992

IUPAC18-phenyl-29-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-18,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3,5,7,11,13,15,17(25),19,21,23,26-tridecaene
SMILESc1ccc(-c2cccc(-c3nc(-n4c5c6c(cc7ccc8cc9c(c%10ccccc%10n9-c9ccccc9)c4c8c75)sc4ccccc46)nc4sc5ccccc5c34)c2)cc1
InChIInChI=1S/C54H30N4S2/c1-3-14-31(15-4-1)32-16-13-17-35(28-32)50-49-39-22-9-12-25-43(39)60-53(49)56-54(55-50)58-51-45-33(26-27-34-30-44-48(52(58)46(34)45)38-21-8-11-24-42(38)59-44)29-41-47(51)37-20-7-10-23-40(37)57(41)36-18-5-2-6-19-36/h1-30H
InChIKeySWJPFKIUBHZYIL-UHFFFAOYSA-N
MW799.00 g/mol
LogP15.33
Rot. Bonds4

About 18-phenyl-29-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-18,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3,5,7,11,13,15,17(25),19,21,23,26-tridecaene

18-phenyl-29-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-18,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3,5,7,11,13,15,17(25),19,21,23,26-tridecaene (PubChem CID 130381992) has the molecular formula C54H30N4S2 and a molecular weight of 799.00 g/mol. Its IUPAC name is 18-phenyl-29-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-18,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3,5,7,11,13,15,17(25),19,21,23,26-tridecaene.

Molecular Properties

Compound Name18-phenyl-29-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-18,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3,5,7,11,13,15,17(25),19,21,23,26-tridecaene
PubChem CID130381992
Molecular FormulaC54H30N4S2
Molecular Weight799.00 g/mol
Exact Mass798.19
IUPAC Name18-phenyl-29-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-18,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3,5,7,11,13,15,17(25),19,21,23,26-tridecaene
SMILESc1ccc(-c2cccc(-c3nc(-n4c5c6c(cc7ccc8cc9c(c%10ccccc%10n9-c9ccccc9)c4c8c75)sc4ccccc46)nc4sc5ccccc5c34)c2)cc1
InChIInChI=1S/C54H30N4S2/c1-3-14-31(15-4-1)32-16-13-17-35(28-32)50-49-39-22-9-12-25-43(39)60-53(49)56-54(55-50)58-51-45-33(26-27-34-30-44-48(52(58)46(34)45)38-21-8-11-24-42(38)59-44)29-41-47(51)37-20-7-10-23-40(37)57(41)36-18-5-2-6-19-36/h1-30H
InChIKeySWJPFKIUBHZYIL-UHFFFAOYSA-N
XLogP15.33
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.00
LogP ≤ 515.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 18-phenyl-29-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-18,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3,5,7,11,13,15,17(25),19,21,23,26-tridecaene with MolForge

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Related Compounds

14-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 129225018
24-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 118543861
2-benzo[b]carbazol-5-yl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391616
2-benzo[b]carbazol-5-yl-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391980
4-(9-phenylcarbazol-2-yl)-2-(21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaen-17-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130258960
9-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 118551410
4-naphthalen-2-yl-2-(5-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130259107
22-phenyl-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene
CID 130342497
2-(19-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130259346
12-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130334120
22-(1-phenylbenzo[f]quinazolin-3-yl)-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene
CID 130342499
2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 162472722

Frequently Asked Questions

What is the IUPAC name of 18-phenyl-29-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-18,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3,5,7,11,13,15,17(25),19,21,23,26-tridecaene?
The IUPAC name of 18-phenyl-29-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-18,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3,5,7,11,13,15,17(25),19,21,23,26-tridecaene (CID 130381992) is 18-phenyl-29-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-18,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3,5,7,11,13,15,17(25),19,21,23,26-tridecaene.
What is the SMILES notation for 18-phenyl-29-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-18,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3,5,7,11,13,15,17(25),19,21,23,26-tridecaene?
The canonical SMILES for 18-phenyl-29-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-18,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3,5,7,11,13,15,17(25),19,21,23,26-tridecaene is c1ccc(-c2cccc(-c3nc(-n4c5c6c(cc7ccc8cc9c(c%10ccccc%10n9-c9ccccc9)c4c8c75)sc4ccccc46)nc4sc5ccccc5c34)c2)cc1.
What is the InChIKey of 18-phenyl-29-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-18,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3,5,7,11,13,15,17(25),19,21,23,26-tridecaene?
The InChIKey is SWJPFKIUBHZYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30N4S2/c1-3-14-31(15-4-1)32-16-13-17-35(28-32)50-49-39-22-9-12-25-43(39)60-53(49)56-54(55-50)58-51-45-33(26-27-34-30-44-48(52(58)46(34)45)38-21-8-11-24-42(38)59-44)29-41-47(51)37-20-7-10-23-40(37)57(41)36-18-5-2-6-19-36/h1-30H.
What are the key properties of 18-phenyl-29-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-18,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3,5,7,11,13,15,17(25),19,21,23,26-tridecaene?
18-phenyl-29-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-18,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3,5,7,11,13,15,17(25),19,21,23,26-tridecaene has a molecular weight of 799.00 g/mol, XLogP of 15.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-phenyl-29-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-18,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3,5,7,11,13,15,17(25),19,21,23,26-tridecaene is sourced from PubChem (CID 130381992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).