9-N,23-N-bis(5-tert-butyl-2-methylphenyl)-9-N,23-N-bis(2,6-dimethylphenyl)-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

C70H72N2O2 — CID 155362000

IUPAC9-N,23-N-bis(5-tert-butyl-2-methylphenyl)-9-N,23-N-bis(2,6-dimethylphenyl)-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
SMILESCc1ccc(C(C)(C)C)cc1N(c1ccc2cc3c(cc2c1)oc1c(C(C)C)c2c(oc4cc5cc(N(c6cc(C(C)(C)C)ccc6C)c6c(C)cccc6C)ccc5cc42)c(C(C)C)c13)c1c(C)cccc1C
InChIInChI=1S/C70H72N2O2/c1-39(2)61-63-55-33-47-25-29-53(71(65-43(7)19-17-20-44(65)8)57-37-51(69(11,12)13)27-23-41(57)5)31-49(47)35-59(55)74-68(63)62(40(3)4)64-56-34-48-26-30-54(32-50(48)36-60(56)73-67(61)64)72(66-45(9)21-18-22-46(66)10)58-38-52(70(14,15)16)28-24-42(58)6/h17-40H,1-16H3
InChIKeyBKSPIYGVLPYKKI-UHFFFAOYSA-N
MW973.36 g/mol
LogP21.42
Rot. Bonds8

About 9-N,23-N-bis(5-tert-butyl-2-methylphenyl)-9-N,23-N-bis(2,6-dimethylphenyl)-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

9-N,23-N-bis(5-tert-butyl-2-methylphenyl)-9-N,23-N-bis(2,6-dimethylphenyl)-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 (PubChem CID 155362000) has the molecular formula C70H72N2O2 and a molecular weight of 973.36 g/mol. Its IUPAC name is 9-N,23-N-bis(5-tert-butyl-2-methylphenyl)-9-N,23-N-bis(2,6-dimethylphenyl)-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.

Molecular Properties

Compound Name9-N,23-N-bis(5-tert-butyl-2-methylphenyl)-9-N,23-N-bis(2,6-dimethylphenyl)-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
PubChem CID155362000
Molecular FormulaC70H72N2O2
Molecular Weight973.36 g/mol
Exact Mass972.56
IUPAC Name9-N,23-N-bis(5-tert-butyl-2-methylphenyl)-9-N,23-N-bis(2,6-dimethylphenyl)-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
SMILESCc1ccc(C(C)(C)C)cc1N(c1ccc2cc3c(cc2c1)oc1c(C(C)C)c2c(oc4cc5cc(N(c6cc(C(C)(C)C)ccc6C)c6c(C)cccc6C)ccc5cc42)c(C(C)C)c13)c1c(C)cccc1C
InChIInChI=1S/C70H72N2O2/c1-39(2)61-63-55-33-47-25-29-53(71(65-43(7)19-17-20-44(65)8)57-37-51(69(11,12)13)27-23-41(57)5)31-49(47)35-59(55)74-68(63)62(40(3)4)64-56-34-48-26-30-54(32-50(48)36-60(56)73-67(61)64)72(66-45(9)21-18-22-46(66)10)58-38-52(70(14,15)16)28-24-42(58)6/h17-40H,1-16H3
InChIKeyBKSPIYGVLPYKKI-UHFFFAOYSA-N
XLogP21.42
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.36
LogP ≤ 521.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-N,23-N-bis(5-tert-butyl-2-methylphenyl)-9-N,23-N-bis(2,6-dimethylphenyl)-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 with MolForge

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Related Compounds

9-N,23-N-bis(3-tert-butylphenyl)-9-N,23-N-bis(2,6-dimethylphenyl)-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 155361254
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,9-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-2,16-di(propan-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 155362271
2,16-ditert-butyl-9-N,23-N-bis(3-tert-butylphenyl)-9-N,23-N-bis(2,6-dimethylphenyl)-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 155361939
8-N,8-N,23-N,23-N-tetrakis(2,6-dimethylphenyl)-15-propan-2-yl-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 155360665
8-N,23-N-bis(2,6-dimethylphenyl)-8-N,23-N-bis(2-methyl-5-phenylphenyl)-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 155362653
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(2,6-dimethylphenyl)-16-methyl-9-N,23-N-bis(2-methyl-5-phenylphenyl)-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 155361531
8-N,23-N-bis(6-tert-butyldibenzofuran-4-yl)-8-N,23-N-bis(2,6-dimethylphenyl)-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 155362024
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(2,6-dimethylphenyl)-15,16-dimethyl-8-N,23-N-diphenyl-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 155362989
2,16-ditert-butyl-9-N,23-N-bis(2,6-dimethylphenyl)-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;2,16-ditert-butyl-9-N,23-N-bis(2,6-dimethylphenyl)-9-N,23-N-bis(3-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;2,16-ditert-butyl-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;2,16-ditert-butyl-9-N,23-N-bis(2-methyl-5-phenylphenyl)-9-N,23-N-diphenyl-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;2,16-ditert-butyl-9-N,23-N-diphenyl-9-N,23-N-bis(2-phenyl-5-propan-2-ylphenyl)-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 162037726

Frequently Asked Questions

What is the IUPAC name of 9-N,23-N-bis(5-tert-butyl-2-methylphenyl)-9-N,23-N-bis(2,6-dimethylphenyl)-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?
The IUPAC name of 9-N,23-N-bis(5-tert-butyl-2-methylphenyl)-9-N,23-N-bis(2,6-dimethylphenyl)-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 155362000) is 9-N,23-N-bis(5-tert-butyl-2-methylphenyl)-9-N,23-N-bis(2,6-dimethylphenyl)-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.
What is the SMILES notation for 9-N,23-N-bis(5-tert-butyl-2-methylphenyl)-9-N,23-N-bis(2,6-dimethylphenyl)-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?
The canonical SMILES for 9-N,23-N-bis(5-tert-butyl-2-methylphenyl)-9-N,23-N-bis(2,6-dimethylphenyl)-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 is Cc1ccc(C(C)(C)C)cc1N(c1ccc2cc3c(cc2c1)oc1c(C(C)C)c2c(oc4cc5cc(N(c6cc(C(C)(C)C)ccc6C)c6c(C)cccc6C)ccc5cc42)c(C(C)C)c13)c1c(C)cccc1C.
What is the InChIKey of 9-N,23-N-bis(5-tert-butyl-2-methylphenyl)-9-N,23-N-bis(2,6-dimethylphenyl)-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?
The InChIKey is BKSPIYGVLPYKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H72N2O2/c1-39(2)61-63-55-33-47-25-29-53(71(65-43(7)19-17-20-44(65)8)57-37-51(69(11,12)13)27-23-41(57)5)31-49(47)35-59(55)74-68(63)62(40(3)4)64-56-34-48-26-30-54(32-50(48)36-60(56)73-67(61)64)72(66-45(9)21-18-22-46(66)10)58-38-52(70(14,15)16)28-24-42(58)6/h17-40H,1-16H3.
What are the key properties of 9-N,23-N-bis(5-tert-butyl-2-methylphenyl)-9-N,23-N-bis(2,6-dimethylphenyl)-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?
9-N,23-N-bis(5-tert-butyl-2-methylphenyl)-9-N,23-N-bis(2,6-dimethylphenyl)-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 has a molecular weight of 973.36 g/mol, XLogP of 21.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,23-N-bis(5-tert-butyl-2-methylphenyl)-9-N,23-N-bis(2,6-dimethylphenyl)-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 is sourced from PubChem (CID 155362000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).