9-N,23-N-bis(2-methylphenyl)-9-N,23-N-bis(3-methyl-6-phenyldibenzofuran-4-yl)-2-propan-2-yl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine

C81H58N2O4 — CID 155360772

IUPAC9-N,23-N-bis(2-methylphenyl)-9-N,23-N-bis(3-methyl-6-phenyldibenzofuran-4-yl)-2-propan-2-yl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine
SMILESCc1ccccc1N(c1ccc2cc3c(cc2c1)oc1c(C(C)C)c2c(cc13)oc1cc3cc(N(c4ccccc4C)c4c(C)ccc5c4oc4c(-c6ccccc6)cccc45)ccc3cc12)c1c(C)ccc2c1oc1c(-c3ccccc3)cccc12
InChIInChI=1S/C81H58N2O4/c1-46(2)73-74-67-42-54-34-36-58(83(69-30-16-14-20-48(69)4)76-50(6)32-38-64-62-28-18-26-60(78(62)87-81(64)76)52-23-11-8-12-24-52)40-56(54)44-71(67)84-72(74)45-66-65-41-53-33-35-57(39-55(53)43-70(65)85-79(66)73)82(68-29-15-13-19-47(68)3)75-49(5)31-37-63-61-27-17-25-59(77(61)86-80(63)75)51-21-9-7-10-22-51/h7-46H,1-6H3
InChIKeySPTXOXPXFZEKHO-UHFFFAOYSA-N
MW1123.36 g/mol
LogP24.22
Rot. Bonds9

About 9-N,23-N-bis(2-methylphenyl)-9-N,23-N-bis(3-methyl-6-phenyldibenzofuran-4-yl)-2-propan-2-yl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine

9-N,23-N-bis(2-methylphenyl)-9-N,23-N-bis(3-methyl-6-phenyldibenzofuran-4-yl)-2-propan-2-yl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine (PubChem CID 155360772) has the molecular formula C81H58N2O4 and a molecular weight of 1123.36 g/mol. Its IUPAC name is 9-N,23-N-bis(2-methylphenyl)-9-N,23-N-bis(3-methyl-6-phenyldibenzofuran-4-yl)-2-propan-2-yl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine.

Molecular Properties

Compound Name9-N,23-N-bis(2-methylphenyl)-9-N,23-N-bis(3-methyl-6-phenyldibenzofuran-4-yl)-2-propan-2-yl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine
PubChem CID155360772
Molecular FormulaC81H58N2O4
Molecular Weight1123.36 g/mol
Exact Mass1122.44
IUPAC Name9-N,23-N-bis(2-methylphenyl)-9-N,23-N-bis(3-methyl-6-phenyldibenzofuran-4-yl)-2-propan-2-yl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine
SMILESCc1ccccc1N(c1ccc2cc3c(cc2c1)oc1c(C(C)C)c2c(cc13)oc1cc3cc(N(c4ccccc4C)c4c(C)ccc5c4oc4c(-c6ccccc6)cccc45)ccc3cc12)c1c(C)ccc2c1oc1c(-c3ccccc3)cccc12
InChIInChI=1S/C81H58N2O4/c1-46(2)73-74-67-42-54-34-36-58(83(69-30-16-14-20-48(69)4)76-50(6)32-38-64-62-28-18-26-60(78(62)87-81(64)76)52-23-11-8-12-24-52)40-56(54)44-71(67)84-72(74)45-66-65-41-53-33-35-57(39-55(53)43-70(65)85-79(66)73)82(68-29-15-13-19-47(68)3)75-49(5)31-37-63-61-27-17-25-59(77(61)86-80(63)75)51-21-9-7-10-22-51/h7-46H,1-6H3
InChIKeySPTXOXPXFZEKHO-UHFFFAOYSA-N
XLogP24.22
TPSA59.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001123.36
LogP ≤ 524.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-N,23-N-bis(2-methylphenyl)-9-N,23-N-bis(3-methyl-6-phenyldibenzofuran-4-yl)-2-propan-2-yl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine with MolForge

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Related Compounds

9-N,23-N-diphenyl-9-N,23-N-bis(6-phenyldibenzofuran-4-yl)-2-propan-2-yl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 155361243
9-N,23-N-bis(2,6-dimethylphenyl)-2-methyl-9-N,23-N-bis(6-phenyldibenzofuran-4-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 155360211
9-N,23-N-bis(2-methylphenyl)-2-phenyl-9-N,23-N-bis(6-phenyldibenzofuran-4-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 155361821
9-N,23-N-bis(2,6-dimethylphenyl)-9-N,23-N-bis(3-phenylphenyl)-2-propan-2-yl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 155362426
9-N,23-N-bis(2-methylphenyl)-9-N,23-N-bis(6-phenyldibenzofuran-4-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 155359681
8-N,23-N-bis(6-tert-butyldibenzofuran-4-yl)-8-N,23-N-bis(2,6-dimethylphenyl)-15-methyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine;8-N,23-N-di(dibenzofuran-4-yl)-8-N,23-N-bis(2,6-dimethylphenyl)-15-methyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine;15-methyl-8-N,23-N-bis(2-methylphenyl)-8-N,23-N-bis(3-methyl-6-phenyldibenzofuran-4-yl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 159776032
9-N,23-N-bis(2,6-dimethylphenyl)-9-N,23-N-bis(2-methyl-5-phenylphenyl)-2,16-di(propan-2-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 155362033
9-N,23-N-bis(3-methylphenyl)-9-N,23-N-diphenyl-2-propan-2-yl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 155362324
9,23-bis[bis(6-tert-butyldibenzofuran-4-yl)amino]-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-2-carbonitrile;9,23-bis[bis(6-phenyldibenzofuran-4-yl)amino]-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-2-carbonitrile;9,23-bis(N-(6-tert-butyldibenzofuran-4-yl)-2,6-dimethylanilino)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-2-carbonitrile;9,23-bis(N-dibenzofuran-4-yl-2,6-dimethylanilino)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-2-carbonitrile;9,23-bis[di(dibenzofuran-4-yl)amino]-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-2-carbonitrile;9,23-bis(2,6-dimethyl-N-(6-phenyldibenzofuran-4-yl)anilino)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-2-carbonitrile
CID 157237641
9-N,23-N-diphenyl-9-N,23-N-bis(6-phenyldibenzofuran-4-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 155362515
6-N,18-N-bis(2-methylphenyl)-6-N,18-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine;6-N,18-N-bis(3-methylphenyl)-6-N,18-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine;6-N,18-N-bis(4-methylphenyl)-6-N,18-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine;6-N,18-N-diphenyl-6-N,18-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine
CID 160711272
8-N,23-N-bis(2,6-dimethylphenyl)-8-N,23-N-bis(4-phenylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine;8-N,23-N-bis(2-methylphenyl)-8-N-[2-(4-methylphenyl)phenyl]-23-N-(2-methyl-5-phenylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 158376880

Frequently Asked Questions

What is the IUPAC name of 9-N,23-N-bis(2-methylphenyl)-9-N,23-N-bis(3-methyl-6-phenyldibenzofuran-4-yl)-2-propan-2-yl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine?
The IUPAC name of 9-N,23-N-bis(2-methylphenyl)-9-N,23-N-bis(3-methyl-6-phenyldibenzofuran-4-yl)-2-propan-2-yl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine (CID 155360772) is 9-N,23-N-bis(2-methylphenyl)-9-N,23-N-bis(3-methyl-6-phenyldibenzofuran-4-yl)-2-propan-2-yl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine.
What is the SMILES notation for 9-N,23-N-bis(2-methylphenyl)-9-N,23-N-bis(3-methyl-6-phenyldibenzofuran-4-yl)-2-propan-2-yl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine?
The canonical SMILES for 9-N,23-N-bis(2-methylphenyl)-9-N,23-N-bis(3-methyl-6-phenyldibenzofuran-4-yl)-2-propan-2-yl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine is Cc1ccccc1N(c1ccc2cc3c(cc2c1)oc1c(C(C)C)c2c(cc13)oc1cc3cc(N(c4ccccc4C)c4c(C)ccc5c4oc4c(-c6ccccc6)cccc45)ccc3cc12)c1c(C)ccc2c1oc1c(-c3ccccc3)cccc12.
What is the InChIKey of 9-N,23-N-bis(2-methylphenyl)-9-N,23-N-bis(3-methyl-6-phenyldibenzofuran-4-yl)-2-propan-2-yl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine?
The InChIKey is SPTXOXPXFZEKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H58N2O4/c1-46(2)73-74-67-42-54-34-36-58(83(69-30-16-14-20-48(69)4)76-50(6)32-38-64-62-28-18-26-60(78(62)87-81(64)76)52-23-11-8-12-24-52)40-56(54)44-71(67)84-72(74)45-66-65-41-53-33-35-57(39-55(53)43-70(65)85-79(66)73)82(68-29-15-13-19-47(68)3)75-49(5)31-37-63-61-27-17-25-59(77(61)86-80(63)75)51-21-9-7-10-22-51/h7-46H,1-6H3.
What are the key properties of 9-N,23-N-bis(2-methylphenyl)-9-N,23-N-bis(3-methyl-6-phenyldibenzofuran-4-yl)-2-propan-2-yl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine?
9-N,23-N-bis(2-methylphenyl)-9-N,23-N-bis(3-methyl-6-phenyldibenzofuran-4-yl)-2-propan-2-yl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine has a molecular weight of 1123.36 g/mol, XLogP of 24.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,23-N-bis(2-methylphenyl)-9-N,23-N-bis(3-methyl-6-phenyldibenzofuran-4-yl)-2-propan-2-yl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine is sourced from PubChem (CID 155360772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).