5-(21-phenyl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaen-9-yl)-1,3-benzoxazole

C35H21N3O — CID 122465198

IUPAC5-(21-phenyl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaen-9-yl)-1,3-benzoxazole
SMILESc1ccc(-n2c3ccccc3c3c4ccc5c(c4ccc32)c2ccccc2n5-c2ccc3ocnc3c2)cc1
InChIInChI=1S/C35H21N3O/c1-2-8-22(9-3-1)37-29-12-6-4-10-26(29)34-24-16-18-32-35(25(24)15-17-31(34)37)27-11-5-7-13-30(27)38(32)23-14-19-33-28(20-23)36-21-39-33/h1-21H
InChIKeySNBUAMFLTODLMA-UHFFFAOYSA-N
MW499.57 g/mol
LogP9.18
Rot. Bonds2

About 5-(21-phenyl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaen-9-yl)-1,3-benzoxazole

5-(21-phenyl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaen-9-yl)-1,3-benzoxazole (PubChem CID 122465198) has the molecular formula C35H21N3O and a molecular weight of 499.57 g/mol. Its IUPAC name is 5-(21-phenyl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaen-9-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-(21-phenyl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaen-9-yl)-1,3-benzoxazole
PubChem CID122465198
Molecular FormulaC35H21N3O
Molecular Weight499.57 g/mol
Exact Mass499.17
IUPAC Name5-(21-phenyl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaen-9-yl)-1,3-benzoxazole
SMILESc1ccc(-n2c3ccccc3c3c4ccc5c(c4ccc32)c2ccccc2n5-c2ccc3ocnc3c2)cc1
InChIInChI=1S/C35H21N3O/c1-2-8-22(9-3-1)37-29-12-6-4-10-26(29)34-24-16-18-32-35(25(24)15-17-31(34)37)27-11-5-7-13-30(27)38(32)23-14-19-33-28(20-23)36-21-39-33/h1-21H
InChIKeySNBUAMFLTODLMA-UHFFFAOYSA-N
XLogP9.18
TPSA35.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(21-phenyl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaen-9-yl)-1,3-benzoxazole with MolForge

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Related Compounds

5-(12-phenylindolo[3,2-c]carbazol-5-yl)-1,3-benzoxazole
CID 118501981
21-(9-phenylcarbazol-3-yl)-6,11-dioxa-21-azahexacyclo[14.4.1.05,20.07,19.010,18.012,17]henicosa-1(20),2,4,7(19),8,10(18),12,14,16-nonaene
CID 135130599
25-(3-carbazol-9-ylphenyl)-12-phenyl-12,25-diazaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.019,24]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),19,21,23,27-tridecaene
CID 142290041
9,15-diphenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene
CID 122464932
6,24-bis(9-phenylcarbazol-2-yl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 138736429
6-phenyl-24-(9-phenylcarbazol-3-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 138736677
6-phenyl-24-(9-phenylcarbazol-3-yl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 118391181
5-[9-(8-carbazol-9-yldibenzofuran-2-yl)-6-(trifluoromethyl)carbazol-3-yl]-1,3-benzoxazole
CID 134343640
9-(7-dibenzofuran-3-yldibenzofuran-3-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 170285118
25-(3-carbazol-9-ylphenyl)-10-(4-phenylphenyl)-10,25-diazaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene
CID 142289804
3-carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)-9-phenylcarbazole
CID 146337769
2-carbazol-9-yl-9-phenylcarbazole
CID 118335086

Frequently Asked Questions

What is the IUPAC name of 5-(21-phenyl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaen-9-yl)-1,3-benzoxazole?
The IUPAC name of 5-(21-phenyl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaen-9-yl)-1,3-benzoxazole (CID 122465198) is 5-(21-phenyl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaen-9-yl)-1,3-benzoxazole.
What is the SMILES notation for 5-(21-phenyl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaen-9-yl)-1,3-benzoxazole?
The canonical SMILES for 5-(21-phenyl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaen-9-yl)-1,3-benzoxazole is c1ccc(-n2c3ccccc3c3c4ccc5c(c4ccc32)c2ccccc2n5-c2ccc3ocnc3c2)cc1.
What is the InChIKey of 5-(21-phenyl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaen-9-yl)-1,3-benzoxazole?
The InChIKey is SNBUAMFLTODLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N3O/c1-2-8-22(9-3-1)37-29-12-6-4-10-26(29)34-24-16-18-32-35(25(24)15-17-31(34)37)27-11-5-7-13-30(27)38(32)23-14-19-33-28(20-23)36-21-39-33/h1-21H.
What are the key properties of 5-(21-phenyl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaen-9-yl)-1,3-benzoxazole?
5-(21-phenyl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaen-9-yl)-1,3-benzoxazole has a molecular weight of 499.57 g/mol, XLogP of 9.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(21-phenyl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaen-9-yl)-1,3-benzoxazole is sourced from PubChem (CID 122465198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).