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

C76H48N2O4 — CID 155359681

IUPAC9-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
SMILESCc1ccccc1N(c1ccc2cc3c(cc2c1)oc1cc2oc4cc5cc(N(c6ccccc6C)c6cccc7c6oc6c(-c8ccccc8)cccc67)ccc5cc4c2cc13)c1cccc2c1oc1c(-c3ccccc3)cccc12
InChIInChI=1S/C76H48N2O4/c1-45-17-9-11-29-65(45)77(67-31-15-27-59-57-25-13-23-55(73(57)81-75(59)67)47-19-5-3-6-20-47)53-35-33-49-39-61-63-43-64-62-40-50-34-36-54(38-52(50)42-70(62)80-72(64)44-71(63)79-69(61)41-51(49)37-53)78(66-30-12-10-18-46(66)2)68-32-16-28-60-58-26-14-24-56(74(58)82-76(60)68)48-21-7-4-8-22-48/h3-44H,1-2H3
InChIKeyBXKLNLILNQKNBQ-UHFFFAOYSA-N
MW1053.23 g/mol
LogP22.48
Rot. Bonds8

About 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

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 (PubChem CID 155359681) has the molecular formula C76H48N2O4 and a molecular weight of 1053.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID155359681
Molecular FormulaC76H48N2O4
Molecular Weight1053.23 g/mol
Exact Mass1052.36
IUPAC Name9-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
SMILESCc1ccccc1N(c1ccc2cc3c(cc2c1)oc1cc2oc4cc5cc(N(c6ccccc6C)c6cccc7c6oc6c(-c8ccccc8)cccc67)ccc5cc4c2cc13)c1cccc2c1oc1c(-c3ccccc3)cccc12
InChIInChI=1S/C76H48N2O4/c1-45-17-9-11-29-65(45)77(67-31-15-27-59-57-25-13-23-55(73(57)81-75(59)67)47-19-5-3-6-20-47)53-35-33-49-39-61-63-43-64-62-40-50-34-36-54(38-52(50)42-70(62)80-72(64)44-71(63)79-69(61)41-51(49)37-53)78(66-30-12-10-18-46(66)2)68-32-16-28-60-58-26-14-24-56(74(58)82-76(60)68)48-21-7-4-8-22-48/h3-44H,1-2H3
InChIKeyBXKLNLILNQKNBQ-UHFFFAOYSA-N
XLogP22.48
TPSA59.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.23
LogP ≤ 522.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-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
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
8-N,23-N-di(dibenzofuran-4-yl)-8-N,23-N-bis(2-methylphenyl)-15-phenyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1,4(13),5,7,9,11,14,16,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 153201678
9-N,23-N-di(dibenzofuran-4-yl)-9-N,23-N-bis(3-phenylnaphthalen-2-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 171729166
9-N,23-N-bis(2-methylphenyl)-9-N,23-N-diphenyl-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;9-N,23-N-bis(3-methylphenyl)-9-N,23-N-diphenyl-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;4-(N-[23-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-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-tridecaen-8-yl]-4-propan-2-ylanilino)benzonitrile;8-N,23-N-diphenyl-8-N,23-N-bis(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;9-N,9-N,23-N,23-N-tetraphenyl-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 159798315
9,23-bis(N-(6-phenyldibenzofuran-4-yl)anilino)-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-16-carbonitrile
CID 155362873
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
8-N,23-N-bis(2,4-diphenylphenyl)-8-N,23-N-bis(2-methylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
CID 155362769
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-methylphenyl)-9-N,23-N-bis(2-methyl-5-phenylphenyl)-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 155360892

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1N(c1ccc2cc3c(cc2c1)oc1cc2oc4cc5cc(N(c6ccccc6C)c6cccc7c6oc6c(-c8ccccc8)cccc67)ccc5cc4c2cc13)c1cccc2c1oc1c(-c3ccccc3)cccc12.
What is the InChIKey of 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?
The InChIKey is BXKLNLILNQKNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H48N2O4/c1-45-17-9-11-29-65(45)77(67-31-15-27-59-57-25-13-23-55(73(57)81-75(59)67)47-19-5-3-6-20-47)53-35-33-49-39-61-63-43-64-62-40-50-34-36-54(38-52(50)42-70(62)80-72(64)44-71(63)79-69(61)41-51(49)37-53)78(66-30-12-10-18-46(66)2)68-32-16-28-60-58-26-14-24-56(74(58)82-76(60)68)48-21-7-4-8-22-48/h3-44H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1053.23 g/mol, XLogP of 22.48, 8 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(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 is sourced from PubChem (CID 155359681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).