24-naphthalen-2-yl-5-phenyl-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.027,32.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25,27,29,31,33-hexadecaene

C48H27BN2OS — CID 177096841

IUPAC24-naphthalen-2-yl-5-phenyl-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.027,32.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25,27,29,31,33-hexadecaene
SMILESc1ccc(-c2ccc3c(c2)c2c4oc5ccccc5c4cc4c2n3B2c3cc5ccccc5cc3N(c3ccc5ccccc5c3)c3csc-4c32)cc1
InChIInChI=1S/C48H27BN2OS/c1-2-10-28(11-3-1)33-19-21-40-37(23-33)44-46-38(26-36-35-16-8-9-17-43(35)52-47(36)44)48-45-42(27-53-48)50(34-20-18-29-12-4-5-13-30(29)22-34)41-25-32-15-7-6-14-31(32)24-39(41)49(45)51(40)46/h1-27H
InChIKeyXBVZHDQMVOIHSN-UHFFFAOYSA-N
MW690.64 g/mol
LogP12.15
Rot. Bonds2

About 24-naphthalen-2-yl-5-phenyl-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.027,32.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25,27,29,31,33-hexadecaene

24-naphthalen-2-yl-5-phenyl-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.027,32.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25,27,29,31,33-hexadecaene (PubChem CID 177096841) has the molecular formula C48H27BN2OS and a molecular weight of 690.64 g/mol. Its IUPAC name is 24-naphthalen-2-yl-5-phenyl-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.027,32.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25,27,29,31,33-hexadecaene.

Molecular Properties

Compound Name24-naphthalen-2-yl-5-phenyl-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.027,32.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25,27,29,31,33-hexadecaene
PubChem CID177096841
Molecular FormulaC48H27BN2OS
Molecular Weight690.64 g/mol
Exact Mass690.19
IUPAC Name24-naphthalen-2-yl-5-phenyl-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.027,32.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25,27,29,31,33-hexadecaene
SMILESc1ccc(-c2ccc3c(c2)c2c4oc5ccccc5c4cc4c2n3B2c3cc5ccccc5cc3N(c3ccc5ccccc5c3)c3csc-4c32)cc1
InChIInChI=1S/C48H27BN2OS/c1-2-10-28(11-3-1)33-19-21-40-37(23-33)44-46-38(26-36-35-16-8-9-17-43(35)52-47(36)44)48-45-42(27-53-48)50(34-20-18-29-12-4-5-13-30(29)22-34)41-25-32-15-7-6-14-31(32)24-39(41)49(45)51(40)46/h1-27H
InChIKeyXBVZHDQMVOIHSN-UHFFFAOYSA-N
XLogP12.15
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.64
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 24-naphthalen-2-yl-5-phenyl-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.027,32.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25,27,29,31,33-hexadecaene with MolForge

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Related Compounds

12-naphthalen-2-yl-19,24-diphenyl-15-thia-12,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,11.04,9.013,29.022,27.028,30]triaconta-2,4,6,8,10,13,16(29),17,19,21(30),22(27),23,25-tridecaene
CID 177096848
24-naphthalen-2-yl-5-(2,4,6-trimethylphenyl)-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.028,33.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25(34),26,28,30,32-hexadecaene
CID 177096889
24-phenyl-10-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.011,16.025,30.031,33]tritriaconta-2,4,6,8,11,13,15,17,19(32),20(33),22,25,27,29-tetradecaene
CID 177096914
12-naphthalen-2-yl-15-thia-12,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,11.04,9.013,29.022,27.028,30]triaconta-2,4,6,8,10,13,16(29),17,19,21(30),22,24,26-tridecaene
CID 177096859
13-naphthalen-2-yl-16-thia-1,13-diaza-2-boranonacyclo[16.14.1.12,14.03,12.05,10.022,33.023,32.024,29.017,34]tetratriaconta-3,5,7,9,11,14,17(34),18,20,22(33),23(32),24,26,28,30-pentadecaene
CID 177096882
13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaene
CID 168775861
13-naphthalen-1-yl-28-(13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4(9),5,7,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaen-6-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.015,20.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14(23),15,17,19,21,26(31),27,29,32(38),33,35-heptadecaene
CID 174066775
27-(2,4,6-trimethylphenyl)-24-[3-(2,4,6-trimethylphenyl)phenyl]-16-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.010,15.025,30.031,33]tritriaconta-2,4,6,8(32),9(17),10,12,14,18,20(33),22,25(30),26,28-tetradecaene
CID 177096843
8,28-diphenyl-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2,4,6,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene
CID 168775833
14-tert-butyl-22-dibenzofuran-4-yl-19,25-diphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene
CID 174127047
27-N,27-N,37-N,37-N,30,34-hexakis-phenyl-15,49-dioxa-6,30,34,58-tetraza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,13.140,51.02,33.04,31.07,12.014,22.016,21.039,59.042,50.043,48.052,57.024,62.029,61.058,60]dohexaconta-2(33),3,7,9,11,13,16,18,20,22,24(62),25(61),26,28,31,35,37,39(59),40(60),41,43,45,47,50,52,54,56-heptacosaene-27,37-diamine
CID 156896424
N-[4-(5-naphthalen-2-yl-[1]benzofuro[3,2-c]carbazol-6-yl)phenyl]-N,4-diphenylaniline
CID 134252470

Frequently Asked Questions

What is the IUPAC name of 24-naphthalen-2-yl-5-phenyl-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.027,32.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25,27,29,31,33-hexadecaene?
The IUPAC name of 24-naphthalen-2-yl-5-phenyl-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.027,32.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25,27,29,31,33-hexadecaene (CID 177096841) is 24-naphthalen-2-yl-5-phenyl-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.027,32.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25,27,29,31,33-hexadecaene.
What is the SMILES notation for 24-naphthalen-2-yl-5-phenyl-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.027,32.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25,27,29,31,33-hexadecaene?
The canonical SMILES for 24-naphthalen-2-yl-5-phenyl-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.027,32.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25,27,29,31,33-hexadecaene is c1ccc(-c2ccc3c(c2)c2c4oc5ccccc5c4cc4c2n3B2c3cc5ccccc5cc3N(c3ccc5ccccc5c3)c3csc-4c32)cc1.
What is the InChIKey of 24-naphthalen-2-yl-5-phenyl-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.027,32.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25,27,29,31,33-hexadecaene?
The InChIKey is XBVZHDQMVOIHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27BN2OS/c1-2-10-28(11-3-1)33-19-21-40-37(23-33)44-46-38(26-36-35-16-8-9-17-43(35)52-47(36)44)48-45-42(27-53-48)50(34-20-18-29-12-4-5-13-30(29)22-34)41-25-32-15-7-6-14-31(32)24-39(41)49(45)51(40)46/h1-27H.
What are the key properties of 24-naphthalen-2-yl-5-phenyl-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.027,32.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25,27,29,31,33-hexadecaene?
24-naphthalen-2-yl-5-phenyl-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.027,32.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25,27,29,31,33-hexadecaene has a molecular weight of 690.64 g/mol, XLogP of 12.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 24-naphthalen-2-yl-5-phenyl-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.027,32.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25,27,29,31,33-hexadecaene is sourced from PubChem (CID 177096841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).