2-(26-azaoctacyclo[19.6.1.14,27.02,14.03,11.05,10.015,20.025,28]nonacosa-1(27),2(14),3(11),4(29),5,7,9,12,15,17,19,21(28),22,24-tetradecaen-26-yl)-4-dibenzothiophen-1-yl-[1]benzofuro[3,2-d]pyrimidine

C50H25N3OS — CID 163644985

IUPAC2-(26-azaoctacyclo[19.6.1.14,27.02,14.03,11.05,10.015,20.025,28]nonacosa-1(27),2(14),3(11),4(29),5,7,9,12,15,17,19,21(28),22,24-tetradecaen-26-yl)-4-dibenzothiophen-1-yl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(c1)oc1c(-c3cccc4sc5ccccc5c34)nc(-n3c4cccc5c6ccccc6c6ccc7c8ccccc8c8cc3c(c6c78)c54)nc12
InChIInChI=1S/C50H25N3OS/c1-2-12-27-26(11-1)30-17-9-19-37-44(30)46-38(25-36-29-14-4-3-13-28(29)31-23-24-32(27)45(46)43(31)36)53(37)50-51-47-33-15-5-7-20-39(33)54-49(47)48(52-50)35-18-10-22-41-42(35)34-16-6-8-21-40(34)55-41/h1-25H
InChIKeyIHMFMATVESFKFU-UHFFFAOYSA-N
MW715.84 g/mol
LogP14.15
Rot. Bonds2

About 2-(26-azaoctacyclo[19.6.1.14,27.02,14.03,11.05,10.015,20.025,28]nonacosa-1(27),2(14),3(11),4(29),5,7,9,12,15,17,19,21(28),22,24-tetradecaen-26-yl)-4-dibenzothiophen-1-yl-[1]benzofuro[3,2-d]pyrimidine

2-(26-azaoctacyclo[19.6.1.14,27.02,14.03,11.05,10.015,20.025,28]nonacosa-1(27),2(14),3(11),4(29),5,7,9,12,15,17,19,21(28),22,24-tetradecaen-26-yl)-4-dibenzothiophen-1-yl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 163644985) has the molecular formula C50H25N3OS and a molecular weight of 715.84 g/mol. Its IUPAC name is 2-(26-azaoctacyclo[19.6.1.14,27.02,14.03,11.05,10.015,20.025,28]nonacosa-1(27),2(14),3(11),4(29),5,7,9,12,15,17,19,21(28),22,24-tetradecaen-26-yl)-4-dibenzothiophen-1-yl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(26-azaoctacyclo[19.6.1.14,27.02,14.03,11.05,10.015,20.025,28]nonacosa-1(27),2(14),3(11),4(29),5,7,9,12,15,17,19,21(28),22,24-tetradecaen-26-yl)-4-dibenzothiophen-1-yl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID163644985
Molecular FormulaC50H25N3OS
Molecular Weight715.84 g/mol
Exact Mass715.17
IUPAC Name2-(26-azaoctacyclo[19.6.1.14,27.02,14.03,11.05,10.015,20.025,28]nonacosa-1(27),2(14),3(11),4(29),5,7,9,12,15,17,19,21(28),22,24-tetradecaen-26-yl)-4-dibenzothiophen-1-yl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(c1)oc1c(-c3cccc4sc5ccccc5c34)nc(-n3c4cccc5c6ccccc6c6ccc7c8ccccc8c8cc3c(c6c78)c54)nc12
InChIInChI=1S/C50H25N3OS/c1-2-12-27-26(11-1)30-17-9-19-37-44(30)46-38(25-36-29-14-4-3-13-28(29)31-23-24-32(27)45(46)43(31)36)53(37)50-51-47-33-15-5-7-20-39(33)54-49(47)48(52-50)35-18-10-22-41-42(35)34-16-6-8-21-40(34)55-41/h1-25H
InChIKeyIHMFMATVESFKFU-UHFFFAOYSA-N
XLogP14.15
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.84
LogP ≤ 514.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(26-azaoctacyclo[19.6.1.14,27.02,14.03,11.05,10.015,20.025,28]nonacosa-1(27),2(14),3(11),4(29),5,7,9,12,15,17,19,21(28),22,24-tetradecaen-26-yl)-4-dibenzothiophen-1-yl-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(26-azaoctacyclo[19.6.1.14,27.02,14.03,11.05,10.015,20.025,28]nonacosa-1(27),2(14),3(11),4(29),5,7,9,12,15,17,19,21(28),22,24-tetradecaen-26-yl)-4-dibenzothiophen-1-yl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-(26-azaoctacyclo[19.6.1.14,27.02,14.03,11.05,10.015,20.025,28]nonacosa-1(27),2(14),3(11),4(29),5,7,9,12,15,17,19,21(28),22,24-tetradecaen-26-yl)-4-dibenzothiophen-1-yl-[1]benzofuro[3,2-d]pyrimidine (CID 163644985) is 2-(26-azaoctacyclo[19.6.1.14,27.02,14.03,11.05,10.015,20.025,28]nonacosa-1(27),2(14),3(11),4(29),5,7,9,12,15,17,19,21(28),22,24-tetradecaen-26-yl)-4-dibenzothiophen-1-yl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-(26-azaoctacyclo[19.6.1.14,27.02,14.03,11.05,10.015,20.025,28]nonacosa-1(27),2(14),3(11),4(29),5,7,9,12,15,17,19,21(28),22,24-tetradecaen-26-yl)-4-dibenzothiophen-1-yl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-(26-azaoctacyclo[19.6.1.14,27.02,14.03,11.05,10.015,20.025,28]nonacosa-1(27),2(14),3(11),4(29),5,7,9,12,15,17,19,21(28),22,24-tetradecaen-26-yl)-4-dibenzothiophen-1-yl-[1]benzofuro[3,2-d]pyrimidine is c1ccc2c(c1)oc1c(-c3cccc4sc5ccccc5c34)nc(-n3c4cccc5c6ccccc6c6ccc7c8ccccc8c8cc3c(c6c78)c54)nc12.
What is the InChIKey of 2-(26-azaoctacyclo[19.6.1.14,27.02,14.03,11.05,10.015,20.025,28]nonacosa-1(27),2(14),3(11),4(29),5,7,9,12,15,17,19,21(28),22,24-tetradecaen-26-yl)-4-dibenzothiophen-1-yl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is IHMFMATVESFKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H25N3OS/c1-2-12-27-26(11-1)30-17-9-19-37-44(30)46-38(25-36-29-14-4-3-13-28(29)31-23-24-32(27)45(46)43(31)36)53(37)50-51-47-33-15-5-7-20-39(33)54-49(47)48(52-50)35-18-10-22-41-42(35)34-16-6-8-21-40(34)55-41/h1-25H.
What are the key properties of 2-(26-azaoctacyclo[19.6.1.14,27.02,14.03,11.05,10.015,20.025,28]nonacosa-1(27),2(14),3(11),4(29),5,7,9,12,15,17,19,21(28),22,24-tetradecaen-26-yl)-4-dibenzothiophen-1-yl-[1]benzofuro[3,2-d]pyrimidine?
2-(26-azaoctacyclo[19.6.1.14,27.02,14.03,11.05,10.015,20.025,28]nonacosa-1(27),2(14),3(11),4(29),5,7,9,12,15,17,19,21(28),22,24-tetradecaen-26-yl)-4-dibenzothiophen-1-yl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 715.84 g/mol, XLogP of 14.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(26-azaoctacyclo[19.6.1.14,27.02,14.03,11.05,10.015,20.025,28]nonacosa-1(27),2(14),3(11),4(29),5,7,9,12,15,17,19,21(28),22,24-tetradecaen-26-yl)-4-dibenzothiophen-1-yl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 163644985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).