2-(9,21-dioxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaen-18-yl)-10,10-diphenylanthracen-9-one

C50H29NO3 — CID 154967727

IUPAC2-(9,21-dioxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaen-18-yl)-10,10-diphenylanthracen-9-one
SMILESO=C1c2ccccc2C(c2ccccc2)(c2ccccc2)c2ccc(-n3c4ccccc4c4c5oc6ccccc6c5c5c6ccccc6oc5c43)cc21
InChIInChI=1S/C50H29NO3/c52-47-33-19-7-11-23-38(33)50(30-15-3-1-4-16-30,31-17-5-2-6-18-31)39-28-27-32(29-37(39)47)51-40-24-12-8-20-34(40)45-46(51)49-44(36-22-10-14-26-42(36)54-49)43-35-21-9-13-25-41(35)53-48(43)45/h1-29H
InChIKeyRXPPIQADHCPWHK-UHFFFAOYSA-N
MW691.79 g/mol
LogP12.51
Rot. Bonds3

About 2-(9,21-dioxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaen-18-yl)-10,10-diphenylanthracen-9-one

2-(9,21-dioxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaen-18-yl)-10,10-diphenylanthracen-9-one (PubChem CID 154967727) has the molecular formula C50H29NO3 and a molecular weight of 691.79 g/mol. Its IUPAC name is 2-(9,21-dioxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaen-18-yl)-10,10-diphenylanthracen-9-one.

Molecular Properties

Compound Name2-(9,21-dioxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaen-18-yl)-10,10-diphenylanthracen-9-one
PubChem CID154967727
Molecular FormulaC50H29NO3
Molecular Weight691.79 g/mol
Exact Mass691.21
IUPAC Name2-(9,21-dioxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaen-18-yl)-10,10-diphenylanthracen-9-one
SMILESO=C1c2ccccc2C(c2ccccc2)(c2ccccc2)c2ccc(-n3c4ccccc4c4c5oc6ccccc6c5c5c6ccccc6oc5c43)cc21
InChIInChI=1S/C50H29NO3/c52-47-33-19-7-11-23-38(33)50(30-15-3-1-4-16-30,31-17-5-2-6-18-31)39-28-27-32(29-37(39)47)51-40-24-12-8-20-34(40)45-46(51)49-44(36-22-10-14-26-42(36)54-49)43-35-21-9-13-25-41(35)53-48(43)45/h1-29H
InChIKeyRXPPIQADHCPWHK-UHFFFAOYSA-N
XLogP12.51
TPSA48.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.79
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(9,21-dioxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaen-18-yl)-10,10-diphenylanthracen-9-one with MolForge

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Related Compounds

9-(9,9-diphenylfluoren-2-yl)-18-phenyl-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 118634553
9-(9,9-dimethylfluoren-3-yl)-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 118502798
12-(9,9-diphenylfluoren-2-yl)-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-fluoranthen-3-yl-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-fluoranthen-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 159422172
9-(9,9-dimethylfluoren-2-yl)-21-phenyl-18-oxa-9,21-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 118635053
5-[4-[9-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]fluoren-9-yl]phenyl]-[1]benzofuro[3,2-c]carbazole
CID 122548602
11-(9,9-diphenylfluoren-2-yl)-15-phenyl-24-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;15-phenyl-11-[4-(9-phenylfluoren-9-yl)phenyl]-24-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene
CID 160861313
4-(9,9-diphenylfluoren-3-yl)-15,26-diphenyl-4,15,26-triazaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene
CID 176965403
9,9-diphenyl-N-(4-phenylphenyl)-N-[4-[12-(3-phenylphenyl)-[1]benzofuro[3,2-a]carbazol-6-yl]phenyl]fluoren-2-amine
CID 122578451
27-(9-phenylcarbazol-3-yl)-9,18-dioxa-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
CID 149129476
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
3-(3-dibenzofuran-2-ylphenyl)-9-(9,9-diphenylfluoren-3-yl)carbazole
CID 137466613
2-chloro-9-dibenzofuran-2-yl-4-(9-phenylfluoren-9-yl)carbazole
CID 166647220

Frequently Asked Questions

What is the IUPAC name of 2-(9,21-dioxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaen-18-yl)-10,10-diphenylanthracen-9-one?
The IUPAC name of 2-(9,21-dioxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaen-18-yl)-10,10-diphenylanthracen-9-one (CID 154967727) is 2-(9,21-dioxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaen-18-yl)-10,10-diphenylanthracen-9-one.
What is the SMILES notation for 2-(9,21-dioxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaen-18-yl)-10,10-diphenylanthracen-9-one?
The canonical SMILES for 2-(9,21-dioxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaen-18-yl)-10,10-diphenylanthracen-9-one is O=C1c2ccccc2C(c2ccccc2)(c2ccccc2)c2ccc(-n3c4ccccc4c4c5oc6ccccc6c5c5c6ccccc6oc5c43)cc21.
What is the InChIKey of 2-(9,21-dioxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaen-18-yl)-10,10-diphenylanthracen-9-one?
The InChIKey is RXPPIQADHCPWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29NO3/c52-47-33-19-7-11-23-38(33)50(30-15-3-1-4-16-30,31-17-5-2-6-18-31)39-28-27-32(29-37(39)47)51-40-24-12-8-20-34(40)45-46(51)49-44(36-22-10-14-26-42(36)54-49)43-35-21-9-13-25-41(35)53-48(43)45/h1-29H.
What are the key properties of 2-(9,21-dioxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaen-18-yl)-10,10-diphenylanthracen-9-one?
2-(9,21-dioxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaen-18-yl)-10,10-diphenylanthracen-9-one has a molecular weight of 691.79 g/mol, XLogP of 12.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,21-dioxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaen-18-yl)-10,10-diphenylanthracen-9-one is sourced from PubChem (CID 154967727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).