12-(3-dibenzothiophen-3-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene

C48H27NOS — CID 134359213

IUPAC12-(3-dibenzothiophen-3-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
SMILESc1cc(-c2ccc3c(c2)sc2ccccc23)cc(-n2c3ccccc3c3c4c5ccccc5c5ccccc5c4c4c5ccccc5oc4c32)c1
InChIInChI=1S/C48H27NOS/c1-3-17-35-31(14-1)32-15-2-4-18-36(32)44-43(35)45-37-19-5-8-21-39(37)49(47(45)48-46(44)38-20-6-9-22-40(38)50-48)30-13-11-12-28(26-30)29-24-25-34-33-16-7-10-23-41(33)51-42(34)27-29/h1-27H
InChIKeyOMKJZXMIRCTANK-UHFFFAOYSA-N
MW665.82 g/mol
LogP14.18
Rot. Bonds2

About 12-(3-dibenzothiophen-3-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene

12-(3-dibenzothiophen-3-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene (PubChem CID 134359213) has the molecular formula C48H27NOS and a molecular weight of 665.82 g/mol. Its IUPAC name is 12-(3-dibenzothiophen-3-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene.

Molecular Properties

Compound Name12-(3-dibenzothiophen-3-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
PubChem CID134359213
Molecular FormulaC48H27NOS
Molecular Weight665.82 g/mol
Exact Mass665.18
IUPAC Name12-(3-dibenzothiophen-3-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
SMILESc1cc(-c2ccc3c(c2)sc2ccccc23)cc(-n2c3ccccc3c3c4c5ccccc5c5ccccc5c4c4c5ccccc5oc4c32)c1
InChIInChI=1S/C48H27NOS/c1-3-17-35-31(14-1)32-15-2-4-18-36(32)44-43(35)45-37-19-5-8-21-39(37)49(47(45)48-46(44)38-20-6-9-22-40(38)50-48)30-13-11-12-28(26-30)29-24-25-34-33-16-7-10-23-41(33)51-42(34)27-29/h1-27H
InChIKeyOMKJZXMIRCTANK-UHFFFAOYSA-N
XLogP14.18
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.82
LogP ≤ 514.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 12-(3-dibenzothiophen-3-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene with MolForge

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Related Compounds

12-(3-dibenzothiophen-1-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene;12-(4-dibenzothiophen-1-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 157172685
12-(3-dibenzothiophen-4-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene;12-(4-dibenzothiophen-2-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene;12-(4-dibenzothiophen-4-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 158720020
12-(4-triphenylen-2-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 134359194
8-(3-dibenzothiophen-3-ylphenyl)-10-phenyl-[1]benzofuro[3,2-b]indole
CID 164828465
7-dibenzothiophen-3-yl-10-phenyl-[1]benzofuro[3,2-b]indole
CID 164828059
10-phenyl-8-[4-(7-phenyldibenzothiophen-3-yl)phenyl]-[1]benzofuro[3,2-b]indole
CID 164828239
21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635318
9-[3-(4-dibenzofuran-3-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 176831517
10-phenyl-7-[4-(7-phenyldibenzothiophen-3-yl)phenyl]-[1]benzofuro[3,2-b]indole
CID 164827948
18-phenyl-9-triphenylen-2-yl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634541
12-(4-dibenzothiophen-3-ylphenyl)-29-[2-[3-(9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaen-12-yl)phenyl]dibenzothiophen-4-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1,3,5,7,10,13,15,17,19,21,23,25,27(32),28,30-pentadecaene
CID 134364521
3-dibenzofuran-4-yl-9-phenyl-6-[9-(3-phenylphenyl)carbazol-3-yl]carbazole;3-dibenzothiophen-1-yl-9-phenyl-6-[9-(3-phenylphenyl)carbazol-3-yl]carbazole;3-dibenzothiophen-2-yl-9-phenyl-6-[9-(3-phenylphenyl)carbazol-3-yl]carbazole;3-dibenzothiophen-3-yl-9-phenyl-6-[9-(3-phenylphenyl)carbazol-3-yl]carbazole
CID 164972268

Frequently Asked Questions

What is the IUPAC name of 12-(3-dibenzothiophen-3-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene?
The IUPAC name of 12-(3-dibenzothiophen-3-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene (CID 134359213) is 12-(3-dibenzothiophen-3-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene.
What is the SMILES notation for 12-(3-dibenzothiophen-3-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene?
The canonical SMILES for 12-(3-dibenzothiophen-3-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene is c1cc(-c2ccc3c(c2)sc2ccccc23)cc(-n2c3ccccc3c3c4c5ccccc5c5ccccc5c4c4c5ccccc5oc4c32)c1.
What is the InChIKey of 12-(3-dibenzothiophen-3-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene?
The InChIKey is OMKJZXMIRCTANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27NOS/c1-3-17-35-31(14-1)32-15-2-4-18-36(32)44-43(35)45-37-19-5-8-21-39(37)49(47(45)48-46(44)38-20-6-9-22-40(38)50-48)30-13-11-12-28(26-30)29-24-25-34-33-16-7-10-23-41(33)51-42(34)27-29/h1-27H.
What are the key properties of 12-(3-dibenzothiophen-3-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene?
12-(3-dibenzothiophen-3-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene has a molecular weight of 665.82 g/mol, XLogP of 14.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-dibenzothiophen-3-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene is sourced from PubChem (CID 134359213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).