17,23-bis(1,3-benzoxazol-2-yl)-15,21-dioxa-5-thia-1-azaheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2(14),3,6,8,10,12,16,18,20(28),22,24,26-dodecaene

C38H19N3O4S — CID 162785343

IUPAC17,23-bis(1,3-benzoxazol-2-yl)-15,21-dioxa-5-thia-1-azaheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2(14),3,6,8,10,12,16,18,20(28),22,24,26-dodecaene
SMILESc1cc(-c2nc3ccccc3o2)c2c(c1)N1c3cc4sc5ccccc5c4cc3Oc3c(-c4nc5ccccc5o4)ccc(c31)O2
InChIInChI=1S/C38H19N3O4S/c1-6-15-32-20(8-1)23-18-31-27(19-33(23)46-32)41-26-12-7-9-21(37-39-24-10-2-4-13-28(24)44-37)35(26)42-30-17-16-22(36(43-31)34(30)41)38-40-25-11-3-5-14-29(25)45-38/h1-19H
InChIKeyJOJRZEDERMTRJQ-UHFFFAOYSA-N
MW613.65 g/mol
LogP11.35
Rot. Bonds2

About 17,23-bis(1,3-benzoxazol-2-yl)-15,21-dioxa-5-thia-1-azaheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2(14),3,6,8,10,12,16,18,20(28),22,24,26-dodecaene

17,23-bis(1,3-benzoxazol-2-yl)-15,21-dioxa-5-thia-1-azaheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2(14),3,6,8,10,12,16,18,20(28),22,24,26-dodecaene (PubChem CID 162785343) has the molecular formula C38H19N3O4S and a molecular weight of 613.65 g/mol. Its IUPAC name is 17,23-bis(1,3-benzoxazol-2-yl)-15,21-dioxa-5-thia-1-azaheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2(14),3,6,8,10,12,16,18,20(28),22,24,26-dodecaene.

Molecular Properties

Compound Name17,23-bis(1,3-benzoxazol-2-yl)-15,21-dioxa-5-thia-1-azaheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2(14),3,6,8,10,12,16,18,20(28),22,24,26-dodecaene
PubChem CID162785343
Molecular FormulaC38H19N3O4S
Molecular Weight613.65 g/mol
Exact Mass613.11
IUPAC Name17,23-bis(1,3-benzoxazol-2-yl)-15,21-dioxa-5-thia-1-azaheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2(14),3,6,8,10,12,16,18,20(28),22,24,26-dodecaene
SMILESc1cc(-c2nc3ccccc3o2)c2c(c1)N1c3cc4sc5ccccc5c4cc3Oc3c(-c4nc5ccccc5o4)ccc(c31)O2
InChIInChI=1S/C38H19N3O4S/c1-6-15-32-20(8-1)23-18-31-27(19-33(23)46-32)41-26-12-7-9-21(37-39-24-10-2-4-13-28(24)44-37)35(26)42-30-17-16-22(36(43-31)34(30)41)38-40-25-11-3-5-14-29(25)45-38/h1-19H
InChIKeyJOJRZEDERMTRJQ-UHFFFAOYSA-N
XLogP11.35
TPSA73.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.65
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 17,23-bis(1,3-benzoxazol-2-yl)-15,21-dioxa-5-thia-1-azaheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2(14),3,6,8,10,12,16,18,20(28),22,24,26-dodecaene with MolForge

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Related Compounds

17-(1,3-benzoxazol-2-yl)-14-[3-(1,3-benzoxazol-2-yl)phenyl]-7-dibenzothiophen-2-yl-21-oxa-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene
CID 162785394
2-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole
CID 67888381
9-(1,3-benzoxazol-2-yl)-N,N-di(dibenzothiophen-2-yl)dibenzofuran-3-amine
CID 177082408
9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-3-yl-N-naphthalen-1-yldibenzofuran-3-amine
CID 177081610
9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-3-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 177081805
N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-dibenzofuran-3-yldibenzofuran-3-amine
CID 177082052
N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-dibenzofuran-2-yldibenzofuran-3-amine
CID 177081402
2-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole
CID 162481679
9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-2-yl-N-naphthalen-2-yldibenzofuran-4-amine
CID 177081370
2-[3-[6-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 155357093
2-[4-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 148923539
2-(7-dibenzothiophen-4-ylnaphthalen-2-yl)-1,3-benzoxazole
CID 67888376

Frequently Asked Questions

What is the IUPAC name of 17,23-bis(1,3-benzoxazol-2-yl)-15,21-dioxa-5-thia-1-azaheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2(14),3,6,8,10,12,16,18,20(28),22,24,26-dodecaene?
The IUPAC name of 17,23-bis(1,3-benzoxazol-2-yl)-15,21-dioxa-5-thia-1-azaheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2(14),3,6,8,10,12,16,18,20(28),22,24,26-dodecaene (CID 162785343) is 17,23-bis(1,3-benzoxazol-2-yl)-15,21-dioxa-5-thia-1-azaheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2(14),3,6,8,10,12,16,18,20(28),22,24,26-dodecaene.
What is the SMILES notation for 17,23-bis(1,3-benzoxazol-2-yl)-15,21-dioxa-5-thia-1-azaheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2(14),3,6,8,10,12,16,18,20(28),22,24,26-dodecaene?
The canonical SMILES for 17,23-bis(1,3-benzoxazol-2-yl)-15,21-dioxa-5-thia-1-azaheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2(14),3,6,8,10,12,16,18,20(28),22,24,26-dodecaene is c1cc(-c2nc3ccccc3o2)c2c(c1)N1c3cc4sc5ccccc5c4cc3Oc3c(-c4nc5ccccc5o4)ccc(c31)O2.
What is the InChIKey of 17,23-bis(1,3-benzoxazol-2-yl)-15,21-dioxa-5-thia-1-azaheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2(14),3,6,8,10,12,16,18,20(28),22,24,26-dodecaene?
The InChIKey is JOJRZEDERMTRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H19N3O4S/c1-6-15-32-20(8-1)23-18-31-27(19-33(23)46-32)41-26-12-7-9-21(37-39-24-10-2-4-13-28(24)44-37)35(26)42-30-17-16-22(36(43-31)34(30)41)38-40-25-11-3-5-14-29(25)45-38/h1-19H.
What are the key properties of 17,23-bis(1,3-benzoxazol-2-yl)-15,21-dioxa-5-thia-1-azaheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2(14),3,6,8,10,12,16,18,20(28),22,24,26-dodecaene?
17,23-bis(1,3-benzoxazol-2-yl)-15,21-dioxa-5-thia-1-azaheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2(14),3,6,8,10,12,16,18,20(28),22,24,26-dodecaene has a molecular weight of 613.65 g/mol, XLogP of 11.35, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17,23-bis(1,3-benzoxazol-2-yl)-15,21-dioxa-5-thia-1-azaheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2(14),3,6,8,10,12,16,18,20(28),22,24,26-dodecaene is sourced from PubChem (CID 162785343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).