7-N,20-N-bis[3-(1-benzothiophen-2-yl)phenyl]-7-N,20-N-bis(4-tert-butylphenyl)-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-7,20-diamine

C70H54N2O2S2 — CID 155007786

IUPAC7-N,20-N-bis[3-(1-benzothiophen-2-yl)phenyl]-7-N,20-N-bis(4-tert-butylphenyl)-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-7,20-diamine
SMILESCC(C)(C)c1ccc(N(c2cccc(-c3cc4ccccc4s3)c2)c2ccc3cc4c(cc3c2)oc2cc3c(cc24)oc2c(N(c4ccc(C(C)(C)C)cc4)c4cccc(-c5cc6ccccc6s5)c4)cccc23)cc1
InChIInChI=1S/C70H54N2O2S2/c1-69(2,3)49-25-30-51(31-26-49)71(53-18-11-16-44(34-53)66-39-46-14-7-9-22-64(46)75-66)55-29-24-43-37-57-59-42-63-58(41-62(59)73-61(57)38-48(43)36-55)56-20-13-21-60(68(56)74-63)72(52-32-27-50(28-33-52)70(4,5)6)54-19-12-17-45(35-54)67-40-47-15-8-10-23-65(47)76-67/h7-42H,1-6H3
InChIKeyLQQINTCSBILJCS-UHFFFAOYSA-N
MW1019.35 g/mol
LogP21.94
Rot. Bonds8

About 7-N,20-N-bis[3-(1-benzothiophen-2-yl)phenyl]-7-N,20-N-bis(4-tert-butylphenyl)-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-7,20-diamine

7-N,20-N-bis[3-(1-benzothiophen-2-yl)phenyl]-7-N,20-N-bis(4-tert-butylphenyl)-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-7,20-diamine (PubChem CID 155007786) has the molecular formula C70H54N2O2S2 and a molecular weight of 1019.35 g/mol. Its IUPAC name is 7-N,20-N-bis[3-(1-benzothiophen-2-yl)phenyl]-7-N,20-N-bis(4-tert-butylphenyl)-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-7,20-diamine.

Molecular Properties

Compound Name7-N,20-N-bis[3-(1-benzothiophen-2-yl)phenyl]-7-N,20-N-bis(4-tert-butylphenyl)-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-7,20-diamine
PubChem CID155007786
Molecular FormulaC70H54N2O2S2
Molecular Weight1019.35 g/mol
Exact Mass1018.36
IUPAC Name7-N,20-N-bis[3-(1-benzothiophen-2-yl)phenyl]-7-N,20-N-bis(4-tert-butylphenyl)-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-7,20-diamine
SMILESCC(C)(C)c1ccc(N(c2cccc(-c3cc4ccccc4s3)c2)c2ccc3cc4c(cc3c2)oc2cc3c(cc24)oc2c(N(c4ccc(C(C)(C)C)cc4)c4cccc(-c5cc6ccccc6s5)c4)cccc23)cc1
InChIInChI=1S/C70H54N2O2S2/c1-69(2,3)49-25-30-51(31-26-49)71(53-18-11-16-44(34-53)66-39-46-14-7-9-22-64(46)75-66)55-29-24-43-37-57-59-42-63-58(41-62(59)73-61(57)38-48(43)36-55)56-20-13-21-60(68(56)74-63)72(52-32-27-50(28-33-52)70(4,5)6)54-19-12-17-45(35-54)67-40-47-15-8-10-23-65(47)76-67/h7-42H,1-6H3
InChIKeyLQQINTCSBILJCS-UHFFFAOYSA-N
XLogP21.94
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.35
LogP ≤ 521.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-N,20-N-bis[3-(1-benzothiophen-2-yl)phenyl]-7-N,20-N-bis(4-tert-butylphenyl)-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-7,20-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N,20-N-bis[3-(1-benzothiophen-2-yl)phenyl]-7-N,20-N-bis(4-tert-butylphenyl)-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-7,20-diamine?
The IUPAC name of 7-N,20-N-bis[3-(1-benzothiophen-2-yl)phenyl]-7-N,20-N-bis(4-tert-butylphenyl)-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-7,20-diamine (CID 155007786) is 7-N,20-N-bis[3-(1-benzothiophen-2-yl)phenyl]-7-N,20-N-bis(4-tert-butylphenyl)-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-7,20-diamine.
What is the SMILES notation for 7-N,20-N-bis[3-(1-benzothiophen-2-yl)phenyl]-7-N,20-N-bis(4-tert-butylphenyl)-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-7,20-diamine?
The canonical SMILES for 7-N,20-N-bis[3-(1-benzothiophen-2-yl)phenyl]-7-N,20-N-bis(4-tert-butylphenyl)-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-7,20-diamine is CC(C)(C)c1ccc(N(c2cccc(-c3cc4ccccc4s3)c2)c2ccc3cc4c(cc3c2)oc2cc3c(cc24)oc2c(N(c4ccc(C(C)(C)C)cc4)c4cccc(-c5cc6ccccc6s5)c4)cccc23)cc1.
What is the InChIKey of 7-N,20-N-bis[3-(1-benzothiophen-2-yl)phenyl]-7-N,20-N-bis(4-tert-butylphenyl)-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-7,20-diamine?
The InChIKey is LQQINTCSBILJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H54N2O2S2/c1-69(2,3)49-25-30-51(31-26-49)71(53-18-11-16-44(34-53)66-39-46-14-7-9-22-64(46)75-66)55-29-24-43-37-57-59-42-63-58(41-62(59)73-61(57)38-48(43)36-55)56-20-13-21-60(68(56)74-63)72(52-32-27-50(28-33-52)70(4,5)6)54-19-12-17-45(35-54)67-40-47-15-8-10-23-65(47)76-67/h7-42H,1-6H3.
What are the key properties of 7-N,20-N-bis[3-(1-benzothiophen-2-yl)phenyl]-7-N,20-N-bis(4-tert-butylphenyl)-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-7,20-diamine?
7-N,20-N-bis[3-(1-benzothiophen-2-yl)phenyl]-7-N,20-N-bis(4-tert-butylphenyl)-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-7,20-diamine has a molecular weight of 1019.35 g/mol, XLogP of 21.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N,20-N-bis[3-(1-benzothiophen-2-yl)phenyl]-7-N,20-N-bis(4-tert-butylphenyl)-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-7,20-diamine is sourced from PubChem (CID 155007786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).