4-(26-methyl-27-phenyl-25-oxa-19,27-diazaheptacyclo[18.3.1.13,23.112,15.114,18.02,7.08,13]heptacosa-1(23),2(7),3,5,8(13),9,11,14,16,18(26),20(24),21-dodecaen-19-yl)benzenecarboximidamide;toluene

C52H42N4O — CID 154692575

IUPAC4-(26-methyl-27-phenyl-25-oxa-19,27-diazaheptacyclo[18.3.1.13,23.112,15.114,18.02,7.08,13]heptacosa-1(23),2(7),3,5,8(13),9,11,14,16,18(26),20(24),21-dodecaen-19-yl)benzenecarboximidamide;toluene
SMILESCc1ccccc1.Cc1ccccc1.[H]/N=C(\N)c1ccc(-n2c3ccc4oc5cccc(c6cccc7c6c6c(C)c2ccc6n7-c2ccccc2)c5c4c3)cc1
InChIInChI=1S/C38H26N4O.2C7H8/c1-22-30-18-19-32-35(22)37-28(9-5-11-31(37)42(32)24-7-3-2-4-8-24)27-10-6-12-34-36(27)29-21-26(17-20-33(29)43-34)41(30)25-15-13-23(14-16-25)38(39)40;2*1-7-5-3-2-4-6-7/h2-21H,1H3,(H3,39,40);2*2-6H,1H3
InChIKeyPYPZASGKYNTPEU-UHFFFAOYSA-N
MW738.94 g/mol
LogP13.36
Rot. Bonds3

About 4-(26-methyl-27-phenyl-25-oxa-19,27-diazaheptacyclo[18.3.1.13,23.112,15.114,18.02,7.08,13]heptacosa-1(23),2(7),3,5,8(13),9,11,14,16,18(26),20(24),21-dodecaen-19-yl)benzenecarboximidamide;toluene

4-(26-methyl-27-phenyl-25-oxa-19,27-diazaheptacyclo[18.3.1.13,23.112,15.114,18.02,7.08,13]heptacosa-1(23),2(7),3,5,8(13),9,11,14,16,18(26),20(24),21-dodecaen-19-yl)benzenecarboximidamide;toluene (PubChem CID 154692575) has the molecular formula C52H42N4O and a molecular weight of 738.94 g/mol. Its IUPAC name is 4-(26-methyl-27-phenyl-25-oxa-19,27-diazaheptacyclo[18.3.1.13,23.112,15.114,18.02,7.08,13]heptacosa-1(23),2(7),3,5,8(13),9,11,14,16,18(26),20(24),21-dodecaen-19-yl)benzenecarboximidamide;toluene.

Molecular Properties

Compound Name4-(26-methyl-27-phenyl-25-oxa-19,27-diazaheptacyclo[18.3.1.13,23.112,15.114,18.02,7.08,13]heptacosa-1(23),2(7),3,5,8(13),9,11,14,16,18(26),20(24),21-dodecaen-19-yl)benzenecarboximidamide;toluene
PubChem CID154692575
Molecular FormulaC52H42N4O
Molecular Weight738.94 g/mol
Exact Mass738.34
IUPAC Name4-(26-methyl-27-phenyl-25-oxa-19,27-diazaheptacyclo[18.3.1.13,23.112,15.114,18.02,7.08,13]heptacosa-1(23),2(7),3,5,8(13),9,11,14,16,18(26),20(24),21-dodecaen-19-yl)benzenecarboximidamide;toluene
SMILESCc1ccccc1.Cc1ccccc1.[H]/N=C(\N)c1ccc(-n2c3ccc4oc5cccc(c6cccc7c6c6c(C)c2ccc6n7-c2ccccc2)c5c4c3)cc1
InChIInChI=1S/C38H26N4O.2C7H8/c1-22-30-18-19-32-35(22)37-28(9-5-11-31(37)42(32)24-7-3-2-4-8-24)27-10-6-12-34-36(27)29-21-26(17-20-33(29)43-34)41(30)25-15-13-23(14-16-25)38(39)40;2*1-7-5-3-2-4-6-7/h2-21H,1H3,(H3,39,40);2*2-6H,1H3
InChIKeyPYPZASGKYNTPEU-UHFFFAOYSA-N
XLogP13.36
TPSA72.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.94
LogP ≤ 513.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-(26-methyl-27-phenyl-25-oxa-19,27-diazaheptacyclo[18.3.1.13,23.112,15.114,18.02,7.08,13]heptacosa-1(23),2(7),3,5,8(13),9,11,14,16,18(26),20(24),21-dodecaen-19-yl)benzenecarboximidamide;toluene with MolForge

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Related Compounds

N'-(benzenecarboximidoyl)benzenecarboximidamide;3-(9-methyldibenzofuran-2-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 142451988
5,18-dimethyl-14-phenyl-9-oxa-14-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 146214385
benzenecarboximidamide;7-[4-(10-methylphenanthren-9-yl)phenyl]benzo[c]carbazole;toluene
CID 145303508
N'-(benzenecarboximidoyl)benzenecarboximidamide;5-(9-methyldibenzofuran-2-yl)-7-phenylindolo[2,3-b]carbazole
CID 170785636
9-phenyl-14-[9-(9-phenylcarbazol-3-yl)dibenzofuran-2-yl]-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 134515861
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
8-(3-carbazol-9-yldibenzofuran-1-yl)-N'-(4-phenylbenzenecarboximidoyl)dibenzofuran-1-carboximidamide;toluene
CID 156643264
14-phenyl-18-(9-phenylcarbazol-3-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 118298646
9-dibenzofuran-4-yl-14-(4-methylphenyl)-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 126501186
14-[3-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)carbazol-9-yl]phenyl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 146226869
3-[9-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)carbazol-3-yl]-9-phenylcarbazole
CID 163499661
2,8-dimethyldibenzofuran;3,6-dimethyl-9-phenylcarbazole;2-methyl-8-(8-methyldibenzofuran-2-yl)dibenzofuran;3-methyl-6-(8-methyldibenzofuran-2-yl)-9-phenylcarbazole;2-methyl-8-[3-(8-methyldibenzofuran-2-yl)phenyl]dibenzofuran;3-methyl-6-[8-(6-methyl-9-phenylcarbazol-3-yl)dibenzofuran-2-yl]-9-phenylcarbazole;2-methyl-8-(3-methylphenyl)dibenzofuran
CID 160962329

Frequently Asked Questions

What is the IUPAC name of 4-(26-methyl-27-phenyl-25-oxa-19,27-diazaheptacyclo[18.3.1.13,23.112,15.114,18.02,7.08,13]heptacosa-1(23),2(7),3,5,8(13),9,11,14,16,18(26),20(24),21-dodecaen-19-yl)benzenecarboximidamide;toluene?
The IUPAC name of 4-(26-methyl-27-phenyl-25-oxa-19,27-diazaheptacyclo[18.3.1.13,23.112,15.114,18.02,7.08,13]heptacosa-1(23),2(7),3,5,8(13),9,11,14,16,18(26),20(24),21-dodecaen-19-yl)benzenecarboximidamide;toluene (CID 154692575) is 4-(26-methyl-27-phenyl-25-oxa-19,27-diazaheptacyclo[18.3.1.13,23.112,15.114,18.02,7.08,13]heptacosa-1(23),2(7),3,5,8(13),9,11,14,16,18(26),20(24),21-dodecaen-19-yl)benzenecarboximidamide;toluene.
What is the SMILES notation for 4-(26-methyl-27-phenyl-25-oxa-19,27-diazaheptacyclo[18.3.1.13,23.112,15.114,18.02,7.08,13]heptacosa-1(23),2(7),3,5,8(13),9,11,14,16,18(26),20(24),21-dodecaen-19-yl)benzenecarboximidamide;toluene?
The canonical SMILES for 4-(26-methyl-27-phenyl-25-oxa-19,27-diazaheptacyclo[18.3.1.13,23.112,15.114,18.02,7.08,13]heptacosa-1(23),2(7),3,5,8(13),9,11,14,16,18(26),20(24),21-dodecaen-19-yl)benzenecarboximidamide;toluene is Cc1ccccc1.Cc1ccccc1.[H]/N=C(\N)c1ccc(-n2c3ccc4oc5cccc(c6cccc7c6c6c(C)c2ccc6n7-c2ccccc2)c5c4c3)cc1.
What is the InChIKey of 4-(26-methyl-27-phenyl-25-oxa-19,27-diazaheptacyclo[18.3.1.13,23.112,15.114,18.02,7.08,13]heptacosa-1(23),2(7),3,5,8(13),9,11,14,16,18(26),20(24),21-dodecaen-19-yl)benzenecarboximidamide;toluene?
The InChIKey is PYPZASGKYNTPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N4O.2C7H8/c1-22-30-18-19-32-35(22)37-28(9-5-11-31(37)42(32)24-7-3-2-4-8-24)27-10-6-12-34-36(27)29-21-26(17-20-33(29)43-34)41(30)25-15-13-23(14-16-25)38(39)40;2*1-7-5-3-2-4-6-7/h2-21H,1H3,(H3,39,40);2*2-6H,1H3.
What are the key properties of 4-(26-methyl-27-phenyl-25-oxa-19,27-diazaheptacyclo[18.3.1.13,23.112,15.114,18.02,7.08,13]heptacosa-1(23),2(7),3,5,8(13),9,11,14,16,18(26),20(24),21-dodecaen-19-yl)benzenecarboximidamide;toluene?
4-(26-methyl-27-phenyl-25-oxa-19,27-diazaheptacyclo[18.3.1.13,23.112,15.114,18.02,7.08,13]heptacosa-1(23),2(7),3,5,8(13),9,11,14,16,18(26),20(24),21-dodecaen-19-yl)benzenecarboximidamide;toluene has a molecular weight of 738.94 g/mol, XLogP of 13.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(26-methyl-27-phenyl-25-oxa-19,27-diazaheptacyclo[18.3.1.13,23.112,15.114,18.02,7.08,13]heptacosa-1(23),2(7),3,5,8(13),9,11,14,16,18(26),20(24),21-dodecaen-19-yl)benzenecarboximidamide;toluene is sourced from PubChem (CID 154692575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).