21,21,31,31-tetramethyl-3-phenyl-3,26-diazaundecacyclo[24.13.1.02,10.04,9.012,40.013,25.014,22.015,20.027,39.030,38.032,37]tetraconta-1,4,6,8,10,12(40),13(25),14(22),15,17,19,23,27(39),28,30(38),32,34,36-octadecaene

C48H34N2 — CID 146376435

IUPAC21,21,31,31-tetramethyl-3-phenyl-3,26-diazaundecacyclo[24.13.1.02,10.04,9.012,40.013,25.014,22.015,20.027,39.030,38.032,37]tetraconta-1,4,6,8,10,12(40),13(25),14(22),15,17,19,23,27(39),28,30(38),32,34,36-octadecaene
SMILESCC1(C)c2ccccc2-c2c1ccc1c2c2cc3c4ccccc4n(-c4ccccc4)c3c3c4c5c(ccc4n1c23)C(C)(C)c1ccccc1-5
InChIInChI=1S/C48H34N2/c1-47(2)33-19-11-8-17-29(33)40-35(47)22-24-38-42(40)32-26-31-28-16-10-13-21-37(28)49(27-14-6-5-7-15-27)45(31)44-43-39(50(38)46(32)44)25-23-36-41(43)30-18-9-12-20-34(30)48(36,3)4/h5-26H,1-4H3
InChIKeyFIDUTTXZBRZMHZ-UHFFFAOYSA-N
MW638.81 g/mol
LogP12.55
Rot. Bonds1

About 21,21,31,31-tetramethyl-3-phenyl-3,26-diazaundecacyclo[24.13.1.02,10.04,9.012,40.013,25.014,22.015,20.027,39.030,38.032,37]tetraconta-1,4,6,8,10,12(40),13(25),14(22),15,17,19,23,27(39),28,30(38),32,34,36-octadecaene

21,21,31,31-tetramethyl-3-phenyl-3,26-diazaundecacyclo[24.13.1.02,10.04,9.012,40.013,25.014,22.015,20.027,39.030,38.032,37]tetraconta-1,4,6,8,10,12(40),13(25),14(22),15,17,19,23,27(39),28,30(38),32,34,36-octadecaene (PubChem CID 146376435) has the molecular formula C48H34N2 and a molecular weight of 638.81 g/mol. Its IUPAC name is 21,21,31,31-tetramethyl-3-phenyl-3,26-diazaundecacyclo[24.13.1.02,10.04,9.012,40.013,25.014,22.015,20.027,39.030,38.032,37]tetraconta-1,4,6,8,10,12(40),13(25),14(22),15,17,19,23,27(39),28,30(38),32,34,36-octadecaene.

Molecular Properties

Compound Name21,21,31,31-tetramethyl-3-phenyl-3,26-diazaundecacyclo[24.13.1.02,10.04,9.012,40.013,25.014,22.015,20.027,39.030,38.032,37]tetraconta-1,4,6,8,10,12(40),13(25),14(22),15,17,19,23,27(39),28,30(38),32,34,36-octadecaene
PubChem CID146376435
Molecular FormulaC48H34N2
Molecular Weight638.81 g/mol
Exact Mass638.27
IUPAC Name21,21,31,31-tetramethyl-3-phenyl-3,26-diazaundecacyclo[24.13.1.02,10.04,9.012,40.013,25.014,22.015,20.027,39.030,38.032,37]tetraconta-1,4,6,8,10,12(40),13(25),14(22),15,17,19,23,27(39),28,30(38),32,34,36-octadecaene
SMILESCC1(C)c2ccccc2-c2c1ccc1c2c2cc3c4ccccc4n(-c4ccccc4)c3c3c4c5c(ccc4n1c23)C(C)(C)c1ccccc1-5
InChIInChI=1S/C48H34N2/c1-47(2)33-19-11-8-17-29(33)40-35(47)22-24-38-42(40)32-26-31-28-16-10-13-21-37(28)49(27-14-6-5-7-15-27)45(31)44-43-39(50(38)46(32)44)25-23-36-41(43)30-18-9-12-20-34(30)48(36,3)4/h5-26H,1-4H3
InChIKeyFIDUTTXZBRZMHZ-UHFFFAOYSA-N
XLogP12.55
TPSA9.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.81
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 21,21,31,31-tetramethyl-3-phenyl-3,26-diazaundecacyclo[24.13.1.02,10.04,9.012,40.013,25.014,22.015,20.027,39.030,38.032,37]tetraconta-1,4,6,8,10,12(40),13(25),14(22),15,17,19,23,27(39),28,30(38),32,34,36-octadecaene with MolForge

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Related Compounds

24,24-dimethyl-3-phenyl-3,19-diazanonacyclo[17.13.1.02,10.04,9.012,33.013,18.020,32.023,31.025,30]tritriaconta-1,4,6,8,10,12(33),13,15,17,20(32),21,23(31),25,27,29-pentadecaene
CID 153449348
28,28-dimethyl-12-phenyl-1,12-diazanonacyclo[17.13.1.02,14.05,13.06,11.015,33.020,32.021,29.022,27]tritriaconta-2(14),3,5(13),6,8,10,15,17,19(33),20(32),21(29),22,24,26,30-pentadecaene
CID 146376237
28,28-dimethyl-16-oxa-1-azanonacyclo[17.13.1.02,7.08,33.09,17.010,15.020,32.021,29.022,27]tritriaconta-2,4,6,8(33),9(17),10,12,14,18,20(32),21(29),22,24,26,30-pentadecaene
CID 146376463
5,18-di(carbazol-9-yl)-14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
CID 59147207
9,9-dimethyl-16-(9-phenylcarbazol-3-yl)-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
CID 126718190
(3-carbazol-9-ylphenyl)-[4-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-diphenylsilane
CID 140842311
9-[10-(9,9,17,17-tetramethyl-12-hexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaenyl)anthracen-9-yl]carbazole
CID 89002353
6,14,14-trimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 137385485
9,9-dimethyl-19-phenyl-19-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene
CID 126737984
14,14-dimethyl-9-(10-tetraphenylen-2-ylanthracen-9-yl)-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 138553431
7,7-dimethyl-12-triphenylen-2-ylindeno[1,2-a]carbazole
CID 90441170
12,12,28,28-tetramethyl-1-azanonacyclo[17.13.1.02,14.05,13.06,11.015,33.020,32.021,29.022,27]tritriaconta-2(14),3,5(13),6,8,10,15,17,19(33),20(32),21(29),22,24,26,30-pentadecaene
CID 146376227

Frequently Asked Questions

What is the IUPAC name of 21,21,31,31-tetramethyl-3-phenyl-3,26-diazaundecacyclo[24.13.1.02,10.04,9.012,40.013,25.014,22.015,20.027,39.030,38.032,37]tetraconta-1,4,6,8,10,12(40),13(25),14(22),15,17,19,23,27(39),28,30(38),32,34,36-octadecaene?
The IUPAC name of 21,21,31,31-tetramethyl-3-phenyl-3,26-diazaundecacyclo[24.13.1.02,10.04,9.012,40.013,25.014,22.015,20.027,39.030,38.032,37]tetraconta-1,4,6,8,10,12(40),13(25),14(22),15,17,19,23,27(39),28,30(38),32,34,36-octadecaene (CID 146376435) is 21,21,31,31-tetramethyl-3-phenyl-3,26-diazaundecacyclo[24.13.1.02,10.04,9.012,40.013,25.014,22.015,20.027,39.030,38.032,37]tetraconta-1,4,6,8,10,12(40),13(25),14(22),15,17,19,23,27(39),28,30(38),32,34,36-octadecaene.
What is the SMILES notation for 21,21,31,31-tetramethyl-3-phenyl-3,26-diazaundecacyclo[24.13.1.02,10.04,9.012,40.013,25.014,22.015,20.027,39.030,38.032,37]tetraconta-1,4,6,8,10,12(40),13(25),14(22),15,17,19,23,27(39),28,30(38),32,34,36-octadecaene?
The canonical SMILES for 21,21,31,31-tetramethyl-3-phenyl-3,26-diazaundecacyclo[24.13.1.02,10.04,9.012,40.013,25.014,22.015,20.027,39.030,38.032,37]tetraconta-1,4,6,8,10,12(40),13(25),14(22),15,17,19,23,27(39),28,30(38),32,34,36-octadecaene is CC1(C)c2ccccc2-c2c1ccc1c2c2cc3c4ccccc4n(-c4ccccc4)c3c3c4c5c(ccc4n1c23)C(C)(C)c1ccccc1-5.
What is the InChIKey of 21,21,31,31-tetramethyl-3-phenyl-3,26-diazaundecacyclo[24.13.1.02,10.04,9.012,40.013,25.014,22.015,20.027,39.030,38.032,37]tetraconta-1,4,6,8,10,12(40),13(25),14(22),15,17,19,23,27(39),28,30(38),32,34,36-octadecaene?
The InChIKey is FIDUTTXZBRZMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N2/c1-47(2)33-19-11-8-17-29(33)40-35(47)22-24-38-42(40)32-26-31-28-16-10-13-21-37(28)49(27-14-6-5-7-15-27)45(31)44-43-39(50(38)46(32)44)25-23-36-41(43)30-18-9-12-20-34(30)48(36,3)4/h5-26H,1-4H3.
What are the key properties of 21,21,31,31-tetramethyl-3-phenyl-3,26-diazaundecacyclo[24.13.1.02,10.04,9.012,40.013,25.014,22.015,20.027,39.030,38.032,37]tetraconta-1,4,6,8,10,12(40),13(25),14(22),15,17,19,23,27(39),28,30(38),32,34,36-octadecaene?
21,21,31,31-tetramethyl-3-phenyl-3,26-diazaundecacyclo[24.13.1.02,10.04,9.012,40.013,25.014,22.015,20.027,39.030,38.032,37]tetraconta-1,4,6,8,10,12(40),13(25),14(22),15,17,19,23,27(39),28,30(38),32,34,36-octadecaene has a molecular weight of 638.81 g/mol, XLogP of 12.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 21,21,31,31-tetramethyl-3-phenyl-3,26-diazaundecacyclo[24.13.1.02,10.04,9.012,40.013,25.014,22.015,20.027,39.030,38.032,37]tetraconta-1,4,6,8,10,12(40),13(25),14(22),15,17,19,23,27(39),28,30(38),32,34,36-octadecaene is sourced from PubChem (CID 146376435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).