18,24-dimethyl-29-(4-methylphenyl)-11,11-diphenyl-15,21-dioxa-29-aza-1λ5-phosphaoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5,7,9,12,16,18,20(28),22,24,26-dodecaene 1-oxide

C46H32NO3P — CID 134317494

IUPAC18,24-dimethyl-29-(4-methylphenyl)-11,11-diphenyl-15,21-dioxa-29-aza-1λ5-phosphaoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5,7,9,12,16,18,20(28),22,24,26-dodecaene 1-oxide
SMILESCc1ccc(N2c3cc(C)cc4c3P3(=O)c5c(cc(C)cc5Oc5cc6c(c2c53)-c2ccccc2C6(c2ccccc2)c2ccccc2)O4)cc1
InChIInChI=1S/C46H32NO3P/c1-27-18-20-32(21-19-27)47-36-22-28(2)23-37-43(36)51(48)44-38(49-37)24-29(3)25-39(44)50-40-26-35-41(42(47)45(40)51)33-16-10-11-17-34(33)46(35,30-12-6-4-7-13-30)31-14-8-5-9-15-31/h4-26H,1-3H3
InChIKeyMJHZBWUTSBBODU-UHFFFAOYSA-N
MW677.74 g/mol
LogP10.61
Rot. Bonds3

About 18,24-dimethyl-29-(4-methylphenyl)-11,11-diphenyl-15,21-dioxa-29-aza-1λ5-phosphaoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5,7,9,12,16,18,20(28),22,24,26-dodecaene 1-oxide

18,24-dimethyl-29-(4-methylphenyl)-11,11-diphenyl-15,21-dioxa-29-aza-1λ5-phosphaoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5,7,9,12,16,18,20(28),22,24,26-dodecaene 1-oxide (PubChem CID 134317494) has the molecular formula C46H32NO3P and a molecular weight of 677.74 g/mol. Its IUPAC name is 18,24-dimethyl-29-(4-methylphenyl)-11,11-diphenyl-15,21-dioxa-29-aza-1λ5-phosphaoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5,7,9,12,16,18,20(28),22,24,26-dodecaene 1-oxide.

Molecular Properties

Compound Name18,24-dimethyl-29-(4-methylphenyl)-11,11-diphenyl-15,21-dioxa-29-aza-1λ5-phosphaoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5,7,9,12,16,18,20(28),22,24,26-dodecaene 1-oxide
PubChem CID134317494
Molecular FormulaC46H32NO3P
Molecular Weight677.74 g/mol
Exact Mass677.21
IUPAC Name18,24-dimethyl-29-(4-methylphenyl)-11,11-diphenyl-15,21-dioxa-29-aza-1λ5-phosphaoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5,7,9,12,16,18,20(28),22,24,26-dodecaene 1-oxide
SMILESCc1ccc(N2c3cc(C)cc4c3P3(=O)c5c(cc(C)cc5Oc5cc6c(c2c53)-c2ccccc2C6(c2ccccc2)c2ccccc2)O4)cc1
InChIInChI=1S/C46H32NO3P/c1-27-18-20-32(21-19-27)47-36-22-28(2)23-37-43(36)51(48)44-38(49-37)24-29(3)25-39(44)50-40-26-35-41(42(47)45(40)51)33-16-10-11-17-34(33)46(35,30-12-6-4-7-13-30)31-14-8-5-9-15-31/h4-26H,1-3H3
InChIKeyMJHZBWUTSBBODU-UHFFFAOYSA-N
XLogP10.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.74
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 18,24-dimethyl-29-(4-methylphenyl)-11,11-diphenyl-15,21-dioxa-29-aza-1λ5-phosphaoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5,7,9,12,16,18,20(28),22,24,26-dodecaene 1-oxide with MolForge

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Related Compounds

12,12,18,24,24-pentamethyl-36-(4-methylphenyl)-15,21-dioxa-36-aza-1λ5-phosphadecacyclo[18.14.1.13,33.02,14.05,13.06,11.016,35.022,34.023,31.025,30]hexatriaconta-2,4,6,8,10,13,16,18,20(35),22,25,27,29,31,33-pentadecaene 1-oxide
CID 134317451
2,4-dimethyl-9,9-diphenylfluorene
CID 144876512
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22-tert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine;[11,17-dimethoxy-22-(4-methoxyphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl]methanol;18,24-dimethyl-29-(4-methylphenyl)-11,11-diphenyl-1-sulfanylidene-15,21-dioxa-29-aza-1λ5-phosphaoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5,7,9,12,16,18,20(28),22,24,26-dodecaene;1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene;8,14,19,24-tetramethyl-1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene;5,11,17-tritert-butyl-22-(10-tert-butylanthracen-9-yl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 162242513
CID 162024345
CID 162024345
8,19,24-trimethyl-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17(29),18,20,23,25,27-dodecaene 1-oxide
CID 154595311
3-methyl-10-(9-methyl-9-phenylfluoren-4-yl)-7-phenylphenoxazine
CID 123321184
5,11,17-trimethyl-1-phenyl-14,22-bis(9,9'-spirobi[fluorene]-2-yl)-8-oxa-14,22-diaza-1-germahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 140849371
5,8,8-triphenylindeno[2,1-c]phenoxazine
CID 118668288
15,15,41,41-tetramethyl-12,31,54,56-tetraphenyl-25,52-dioxa-12,31,54,56-tetraza-5λ5,45λ5-diphosphahexadecacyclo[28.22.1.13,7.15,13.143,47.02,28.04,26.06,11.014,22.016,21.032,44.034,42.035,40.045,53.046,51.024,55]hexapentaconta-1,3,6,8,10,13,16,18,20,22,24(55),26,28,30(53),32(44),33,35,37,39,42,46,48,50-tricosaene 5,45-dioxide
CID 134317770
10-[4-(9,10-diphenylacridin-9-yl)phenyl]-2,7-dimethyl-9,9-diphenylacridine
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17-methyl-27,27-diphenyl-9-oxa-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
CID 174017831

Frequently Asked Questions

What is the IUPAC name of 18,24-dimethyl-29-(4-methylphenyl)-11,11-diphenyl-15,21-dioxa-29-aza-1λ5-phosphaoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5,7,9,12,16,18,20(28),22,24,26-dodecaene 1-oxide?
The IUPAC name of 18,24-dimethyl-29-(4-methylphenyl)-11,11-diphenyl-15,21-dioxa-29-aza-1λ5-phosphaoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5,7,9,12,16,18,20(28),22,24,26-dodecaene 1-oxide (CID 134317494) is 18,24-dimethyl-29-(4-methylphenyl)-11,11-diphenyl-15,21-dioxa-29-aza-1λ5-phosphaoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5,7,9,12,16,18,20(28),22,24,26-dodecaene 1-oxide.
What is the SMILES notation for 18,24-dimethyl-29-(4-methylphenyl)-11,11-diphenyl-15,21-dioxa-29-aza-1λ5-phosphaoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5,7,9,12,16,18,20(28),22,24,26-dodecaene 1-oxide?
The canonical SMILES for 18,24-dimethyl-29-(4-methylphenyl)-11,11-diphenyl-15,21-dioxa-29-aza-1λ5-phosphaoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5,7,9,12,16,18,20(28),22,24,26-dodecaene 1-oxide is Cc1ccc(N2c3cc(C)cc4c3P3(=O)c5c(cc(C)cc5Oc5cc6c(c2c53)-c2ccccc2C6(c2ccccc2)c2ccccc2)O4)cc1.
What is the InChIKey of 18,24-dimethyl-29-(4-methylphenyl)-11,11-diphenyl-15,21-dioxa-29-aza-1λ5-phosphaoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5,7,9,12,16,18,20(28),22,24,26-dodecaene 1-oxide?
The InChIKey is MJHZBWUTSBBODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32NO3P/c1-27-18-20-32(21-19-27)47-36-22-28(2)23-37-43(36)51(48)44-38(49-37)24-29(3)25-39(44)50-40-26-35-41(42(47)45(40)51)33-16-10-11-17-34(33)46(35,30-12-6-4-7-13-30)31-14-8-5-9-15-31/h4-26H,1-3H3.
What are the key properties of 18,24-dimethyl-29-(4-methylphenyl)-11,11-diphenyl-15,21-dioxa-29-aza-1λ5-phosphaoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5,7,9,12,16,18,20(28),22,24,26-dodecaene 1-oxide?
18,24-dimethyl-29-(4-methylphenyl)-11,11-diphenyl-15,21-dioxa-29-aza-1λ5-phosphaoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5,7,9,12,16,18,20(28),22,24,26-dodecaene 1-oxide has a molecular weight of 677.74 g/mol, XLogP of 10.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18,24-dimethyl-29-(4-methylphenyl)-11,11-diphenyl-15,21-dioxa-29-aza-1λ5-phosphaoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5,7,9,12,16,18,20(28),22,24,26-dodecaene 1-oxide is sourced from PubChem (CID 134317494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).