5-N,18-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,18-N-bis(4-methylphenyl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine

C68H55N3O2 — CID 139572988

IUPAC5-N,18-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,18-N-bis(4-methylphenyl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine
SMILESCc1ccc(N(c2ccc3cc4c5ccc(N(c6ccc(C)cc6)c6cccc7c6oc6c(C(C)(C)C)cccc67)cc5n5c6ccccc6c(c3c2)c45)c2cccc3c2oc2c(C(C)(C)C)cccc23)cc1
InChIInChI=1S/C68H55N3O2/c1-40-25-30-43(31-26-40)69(58-23-13-18-50-48-16-11-20-55(67(3,4)5)63(48)72-65(50)58)45-34-29-42-37-54-47-36-35-46(39-60(47)71-57-22-10-9-15-52(57)61(62(54)71)53(42)38-45)70(44-32-27-41(2)28-33-44)59-24-14-19-51-49-17-12-21-56(68(6,7)8)64(49)73-66(51)59/h9-39H,1-8H3
InChIKeyOJSLLMKRSQXELL-UHFFFAOYSA-N
MW946.21 g/mol
LogP19.94
Rot. Bonds6

About 5-N,18-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,18-N-bis(4-methylphenyl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine

5-N,18-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,18-N-bis(4-methylphenyl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine (PubChem CID 139572988) has the molecular formula C68H55N3O2 and a molecular weight of 946.21 g/mol. Its IUPAC name is 5-N,18-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,18-N-bis(4-methylphenyl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine.

Molecular Properties

Compound Name5-N,18-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,18-N-bis(4-methylphenyl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine
PubChem CID139572988
Molecular FormulaC68H55N3O2
Molecular Weight946.21 g/mol
Exact Mass945.43
IUPAC Name5-N,18-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,18-N-bis(4-methylphenyl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine
SMILESCc1ccc(N(c2ccc3cc4c5ccc(N(c6ccc(C)cc6)c6cccc7c6oc6c(C(C)(C)C)cccc67)cc5n5c6ccccc6c(c3c2)c45)c2cccc3c2oc2c(C(C)(C)C)cccc23)cc1
InChIInChI=1S/C68H55N3O2/c1-40-25-30-43(31-26-40)69(58-23-13-18-50-48-16-11-20-55(67(3,4)5)63(48)72-65(50)58)45-34-29-42-37-54-47-36-35-46(39-60(47)71-57-22-10-9-15-52(57)61(62(54)71)53(42)38-45)70(44-32-27-41(2)28-33-44)59-24-14-19-51-49-17-12-21-56(68(6,7)8)64(49)73-66(51)59/h9-39H,1-8H3
InChIKeyOJSLLMKRSQXELL-UHFFFAOYSA-N
XLogP19.94
TPSA37.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.21
LogP ≤ 519.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-N,18-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,18-N-bis(4-methylphenyl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine with MolForge

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Related Compounds

14,24,29-tritert-butyl-N-(6-tert-butyldibenzofuran-4-yl)-N-phenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6(11),7,9,12(32),13,15,17,21(26),22,24,27(31),28-pentadecaen-8-amine
CID 138745392
9-N,24-N-bis(6-tert-butyldibenzofuran-4-yl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine
CID 138745152
11-tert-butyl-5-N,18-N-diphenyl-5-N,18-N-bis(6-propan-2-yldibenzofuran-4-yl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene-5,18-diamine
CID 139573351
9-N,25-N-bis(6-tert-butyldibenzofuran-4-yl)-9-N,25-N-diphenyl-14,20-dioxaoctacyclo[15.15.0.03,15.04,13.06,11.019,31.021,30.023,28]dotriaconta-1,3(15),4(13),5,7,9,11,16,18,21(30),22,24,26,28,31-pentadecaene-9,25-diamine
CID 146497473
[2-(N-[5-(N-[2-(hydroxymethyl)phenyl]anilino)-12-methyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaen-18-yl]anilino)phenyl]methanol
CID 156625978
14,24,29-tritert-butyl-N,N-bis(4-methylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6(11),7,9,12(32),13,15,17,21(26),22,24,27(31),28-pentadecaen-8-amine;14,24,29-tritert-butyl-N-(6-tert-butyl-3-methyldibenzofuran-4-yl)-N-phenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6(11),7,9,12(32),13,15,17,21(26),22,24,27(31),28-pentadecaen-8-amine;14,24,29-tritert-butyl-N-dibenzofuran-4-yl-N-(2-methyl-5-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6(11),7,9,12(32),13,15,17,21(26),22,24,27(31),28-pentadecaen-8-amine
CID 159955184
N-(6-tert-butyldibenzofuran-4-yl)-N-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
CID 90263087
10-N,18-N-bis(6-tert-butyldibenzofuran-4-yl)-10-N,18-N-bis(4-propan-2-ylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,19,21,23,25-tridecaene-10,18-diamine
CID 153449320
5-N-(6-methyldibenzofuran-3-yl)-5-N,18-N-diphenyl-18-N-(6-trimethylsilyldibenzofuran-3-yl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine
CID 160990023
6-tert-butyl-N-(4-methylphenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-4-amine
CID 90263755
6-tert-butyl-N-phenyl-N-(17-phenyl-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl)dibenzofuran-4-amine
CID 166032213
14,24,29-tritert-butyl-N-(6-tert-butyldibenzofuran-4-yl)-N-(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6(11),7,9,12(32),13,15,17,21(26),22,24,27(31),28-pentadecaen-8-amine;14,24,29-tritert-butyl-N-(4-ethylphenyl)-N-phenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6(11),7,9,12(32),13,15,17,21(26),22,24,27(31),28-pentadecaen-8-amine;14,24,29-tritert-butyl-N-phenyl-N-(3-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6(11),7,9,12(32),13,15,17,21(26),22,24,27(31),28-pentadecaen-8-amine
CID 167685108

Frequently Asked Questions

What is the IUPAC name of 5-N,18-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,18-N-bis(4-methylphenyl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine?
The IUPAC name of 5-N,18-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,18-N-bis(4-methylphenyl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine (CID 139572988) is 5-N,18-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,18-N-bis(4-methylphenyl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine.
What is the SMILES notation for 5-N,18-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,18-N-bis(4-methylphenyl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine?
The canonical SMILES for 5-N,18-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,18-N-bis(4-methylphenyl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine is Cc1ccc(N(c2ccc3cc4c5ccc(N(c6ccc(C)cc6)c6cccc7c6oc6c(C(C)(C)C)cccc67)cc5n5c6ccccc6c(c3c2)c45)c2cccc3c2oc2c(C(C)(C)C)cccc23)cc1.
What is the InChIKey of 5-N,18-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,18-N-bis(4-methylphenyl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine?
The InChIKey is OJSLLMKRSQXELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H55N3O2/c1-40-25-30-43(31-26-40)69(58-23-13-18-50-48-16-11-20-55(67(3,4)5)63(48)72-65(50)58)45-34-29-42-37-54-47-36-35-46(39-60(47)71-57-22-10-9-15-52(57)61(62(54)71)53(42)38-45)70(44-32-27-41(2)28-33-44)59-24-14-19-51-49-17-12-21-56(68(6,7)8)64(49)73-66(51)59/h9-39H,1-8H3.
What are the key properties of 5-N,18-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,18-N-bis(4-methylphenyl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine?
5-N,18-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,18-N-bis(4-methylphenyl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine has a molecular weight of 946.21 g/mol, XLogP of 19.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,18-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,18-N-bis(4-methylphenyl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine is sourced from PubChem (CID 139572988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).