16-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene

C50H27N3OS — CID 126718603

IUPAC16-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
SMILESc1ccc2c(c1)oc1ccc3cc4c(cc3c12)c1ccccc1n4-c1nc(-c2ccc3sc4ccccc4c3c2)c2c3ccccc3c3ccccc3c2n1
InChIInChI=1S/C50H27N3OS/c1-3-15-34-30(11-1)31-12-2-4-16-35(31)49-47(34)48(29-22-24-45-39(25-29)33-14-7-10-20-44(33)55-45)51-50(52-49)53-40-18-8-5-13-32(40)38-27-37-28(26-41(38)53)21-23-43-46(37)36-17-6-9-19-42(36)54-43/h1-27H
InChIKeyUNWFFYBKTYTYKS-UHFFFAOYSA-N
MW717.85 g/mol
LogP14.12
Rot. Bonds2

About 16-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene

16-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene (PubChem CID 126718603) has the molecular formula C50H27N3OS and a molecular weight of 717.85 g/mol. Its IUPAC name is 16-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene.

Molecular Properties

Compound Name16-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
PubChem CID126718603
Molecular FormulaC50H27N3OS
Molecular Weight717.85 g/mol
Exact Mass717.19
IUPAC Name16-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
SMILESc1ccc2c(c1)oc1ccc3cc4c(cc3c12)c1ccccc1n4-c1nc(-c2ccc3sc4ccccc4c3c2)c2c3ccccc3c3ccccc3c2n1
InChIInChI=1S/C50H27N3OS/c1-3-15-34-30(11-1)31-12-2-4-16-35(31)49-47(34)48(29-22-24-45-39(25-29)33-14-7-10-20-44(33)55-45)51-50(52-49)53-40-18-8-5-13-32(40)38-27-37-28(26-41(38)53)21-23-43-46(37)36-17-6-9-19-42(36)54-43/h1-27H
InChIKeyUNWFFYBKTYTYKS-UHFFFAOYSA-N
XLogP14.12
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.85
LogP ≤ 514.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 16-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene with MolForge

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Related Compounds

22-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 126621743
7-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-b]carbazole
CID 129225008
16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
CID 140905713
22-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;22-[4-(9-phenylcarbazol-3-yl)phenanthro[9,10-d]pyrimidin-2-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 159762542
2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 130333587
19-phenyl-17-(9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-21-oxa-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 126718444
9-[4-(9-dibenzothiophen-2-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 166953299
22-(4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 126621522
10-benzo[c]carbazol-7-yl-5-(4-dibenzothiophen-2-ylquinazolin-2-yl)benzo[b]carbazole
CID 146374695
5-(4-naphtho[2,1-b][1]benzofuran-2-ylquinazolin-2-yl)benzo[b]carbazole
CID 139361573
22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenanthro[9,10-d]pyrimidin-2-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 140918007
2-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-4-naphtho[2,1-b][1]benzofuran-10-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 155485483

Frequently Asked Questions

What is the IUPAC name of 16-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene?
The IUPAC name of 16-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene (CID 126718603) is 16-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene.
What is the SMILES notation for 16-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene?
The canonical SMILES for 16-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene is c1ccc2c(c1)oc1ccc3cc4c(cc3c12)c1ccccc1n4-c1nc(-c2ccc3sc4ccccc4c3c2)c2c3ccccc3c3ccccc3c2n1.
What is the InChIKey of 16-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene?
The InChIKey is UNWFFYBKTYTYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27N3OS/c1-3-15-34-30(11-1)31-12-2-4-16-35(31)49-47(34)48(29-22-24-45-39(25-29)33-14-7-10-20-44(33)55-45)51-50(52-49)53-40-18-8-5-13-32(40)38-27-37-28(26-41(38)53)21-23-43-46(37)36-17-6-9-19-42(36)54-43/h1-27H.
What are the key properties of 16-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene?
16-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene has a molecular weight of 717.85 g/mol, XLogP of 14.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene is sourced from PubChem (CID 126718603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).