(1S,8R,9S,10R,12S,13S,16R,24R,29R,30R,31R,39R,42S,44S)-1,13-bis(prop-2-ynyl)-7,25-dioxa-23,32-diaza-1,13-diazoniatridecacyclo[27.12.2.19,16.03,13.04,10.08,32.012,16.017,22.024,30.031,39.033,38.039,42.023,44]tetratetraconta-4,17,19,21,27,33,35,37-octaene

C44H46N4O2+2 — CID 101249984

IUPAC(1S,8R,9S,10R,12S,13S,16R,24R,29R,30R,31R,39R,42S,44S)-1,13-bis(prop-2-ynyl)-7,25-dioxa-23,32-diaza-1,13-diazoniatridecacyclo[27.12.2.19,16.03,13.04,10.08,32.012,16.017,22.024,30.031,39.033,38.039,42.023,44]tetratetraconta-4,17,19,21,27,33,35,37-octaene
SMILESC#CC[N@@+]12CC[C@]34c5ccccc5N5[C@@H]6OCC=C7C(C1)[N@+]1(CC#C)CC[C@@]89c%10ccccc%10N([C@@H]%10OCC=C[C@@H](C[C@@H]32)[C@@H]%10[C@@H]54)[C@H]8[C@@H]6[C@H]7C[C@@H]91
InChIInChI=1S/C44H46N4O2/c1-3-18-47-20-16-43-30-11-5-7-13-32(30)45-39(43)37-27(24-35(43)47)10-9-22-49-41(37)46-33-14-8-6-12-31(33)44-17-21-48(19-4-2)34(26-47)28-15-23-50-42(45)38(40(44)46)29(28)25-36(44)48/h1-2,5-15,27,29,34-42H,16-26H2/q+2/t27-,29-,34?,35-,36-,37+,38-,39+,40-,41+,42+,43-,44-,47+,48-/m0/s1
InChIKeyBTOPBOXNPPHHJN-VHJLHAFZSA-N
MW662.88 g/mol
LogP4.56
Rot. Bonds2

About (1S,8R,9S,10R,12S,13S,16R,24R,29R,30R,31R,39R,42S,44S)-1,13-bis(prop-2-ynyl)-7,25-dioxa-23,32-diaza-1,13-diazoniatridecacyclo[27.12.2.19,16.03,13.04,10.08,32.012,16.017,22.024,30.031,39.033,38.039,42.023,44]tetratetraconta-4,17,19,21,27,33,35,37-octaene

(1S,8R,9S,10R,12S,13S,16R,24R,29R,30R,31R,39R,42S,44S)-1,13-bis(prop-2-ynyl)-7,25-dioxa-23,32-diaza-1,13-diazoniatridecacyclo[27.12.2.19,16.03,13.04,10.08,32.012,16.017,22.024,30.031,39.033,38.039,42.023,44]tetratetraconta-4,17,19,21,27,33,35,37-octaene (PubChem CID 101249984) has the molecular formula C44H46N4O2+2 and a molecular weight of 662.88 g/mol. Its IUPAC name is (1S,8R,9S,10R,12S,13S,16R,24R,29R,30R,31R,39R,42S,44S)-1,13-bis(prop-2-ynyl)-7,25-dioxa-23,32-diaza-1,13-diazoniatridecacyclo[27.12.2.19,16.03,13.04,10.08,32.012,16.017,22.024,30.031,39.033,38.039,42.023,44]tetratetraconta-4,17,19,21,27,33,35,37-octaene.

Molecular Properties

Compound Name(1S,8R,9S,10R,12S,13S,16R,24R,29R,30R,31R,39R,42S,44S)-1,13-bis(prop-2-ynyl)-7,25-dioxa-23,32-diaza-1,13-diazoniatridecacyclo[27.12.2.19,16.03,13.04,10.08,32.012,16.017,22.024,30.031,39.033,38.039,42.023,44]tetratetraconta-4,17,19,21,27,33,35,37-octaene
PubChem CID101249984
Molecular FormulaC44H46N4O2+2
Molecular Weight662.88 g/mol
Exact Mass662.36
IUPAC Name(1S,8R,9S,10R,12S,13S,16R,24R,29R,30R,31R,39R,42S,44S)-1,13-bis(prop-2-ynyl)-7,25-dioxa-23,32-diaza-1,13-diazoniatridecacyclo[27.12.2.19,16.03,13.04,10.08,32.012,16.017,22.024,30.031,39.033,38.039,42.023,44]tetratetraconta-4,17,19,21,27,33,35,37-octaene
SMILESC#CC[N@@+]12CC[C@]34c5ccccc5N5[C@@H]6OCC=C7C(C1)[N@+]1(CC#C)CC[C@@]89c%10ccccc%10N([C@@H]%10OCC=C[C@@H](C[C@@H]32)[C@@H]%10[C@@H]54)[C@H]8[C@@H]6[C@H]7C[C@@H]91
InChIInChI=1S/C44H46N4O2/c1-3-18-47-20-16-43-30-11-5-7-13-32(30)45-39(43)37-27(24-35(43)47)10-9-22-49-41(37)46-33-14-8-6-12-31(33)44-17-21-48(19-4-2)34(26-47)28-15-23-50-42(45)38(40(44)46)29(28)25-36(44)48/h1-2,5-15,27,29,34-42H,16-26H2/q+2/t27-,29-,34?,35-,36-,37+,38-,39+,40-,41+,42+,43-,44-,47+,48-/m0/s1
InChIKeyBTOPBOXNPPHHJN-VHJLHAFZSA-N
XLogP4.56
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.88
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1S,8R,9S,10R,12S,13S,16R,24R,29R,30R,31R,39R,42S,44S)-1,13-bis(prop-2-ynyl)-7,25-dioxa-23,32-diaza-1,13-diazoniatridecacyclo[27.12.2.19,16.03,13.04,10.08,32.012,16.017,22.024,30.031,39.033,38.039,42.023,44]tetratetraconta-4,17,19,21,27,33,35,37-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,9S,10R,12S,13S,16R,24R,29R,30R,31R,39R,42S,44S)-1,13-bis(prop-2-ynyl)-7,25-dioxa-23,32-diaza-1,13-diazoniatridecacyclo[27.12.2.19,16.03,13.04,10.08,32.012,16.017,22.024,30.031,39.033,38.039,42.023,44]tetratetraconta-4,17,19,21,27,33,35,37-octaene?
The IUPAC name of (1S,8R,9S,10R,12S,13S,16R,24R,29R,30R,31R,39R,42S,44S)-1,13-bis(prop-2-ynyl)-7,25-dioxa-23,32-diaza-1,13-diazoniatridecacyclo[27.12.2.19,16.03,13.04,10.08,32.012,16.017,22.024,30.031,39.033,38.039,42.023,44]tetratetraconta-4,17,19,21,27,33,35,37-octaene (CID 101249984) is (1S,8R,9S,10R,12S,13S,16R,24R,29R,30R,31R,39R,42S,44S)-1,13-bis(prop-2-ynyl)-7,25-dioxa-23,32-diaza-1,13-diazoniatridecacyclo[27.12.2.19,16.03,13.04,10.08,32.012,16.017,22.024,30.031,39.033,38.039,42.023,44]tetratetraconta-4,17,19,21,27,33,35,37-octaene.
What is the SMILES notation for (1S,8R,9S,10R,12S,13S,16R,24R,29R,30R,31R,39R,42S,44S)-1,13-bis(prop-2-ynyl)-7,25-dioxa-23,32-diaza-1,13-diazoniatridecacyclo[27.12.2.19,16.03,13.04,10.08,32.012,16.017,22.024,30.031,39.033,38.039,42.023,44]tetratetraconta-4,17,19,21,27,33,35,37-octaene?
The canonical SMILES for (1S,8R,9S,10R,12S,13S,16R,24R,29R,30R,31R,39R,42S,44S)-1,13-bis(prop-2-ynyl)-7,25-dioxa-23,32-diaza-1,13-diazoniatridecacyclo[27.12.2.19,16.03,13.04,10.08,32.012,16.017,22.024,30.031,39.033,38.039,42.023,44]tetratetraconta-4,17,19,21,27,33,35,37-octaene is C#CC[N@@+]12CC[C@]34c5ccccc5N5[C@@H]6OCC=C7C(C1)[N@+]1(CC#C)CC[C@@]89c%10ccccc%10N([C@@H]%10OCC=C[C@@H](C[C@@H]32)[C@@H]%10[C@@H]54)[C@H]8[C@@H]6[C@H]7C[C@@H]91.
What is the InChIKey of (1S,8R,9S,10R,12S,13S,16R,24R,29R,30R,31R,39R,42S,44S)-1,13-bis(prop-2-ynyl)-7,25-dioxa-23,32-diaza-1,13-diazoniatridecacyclo[27.12.2.19,16.03,13.04,10.08,32.012,16.017,22.024,30.031,39.033,38.039,42.023,44]tetratetraconta-4,17,19,21,27,33,35,37-octaene?
The InChIKey is BTOPBOXNPPHHJN-VHJLHAFZSA-N. The full InChI is InChI=1S/C44H46N4O2/c1-3-18-47-20-16-43-30-11-5-7-13-32(30)45-39(43)37-27(24-35(43)47)10-9-22-49-41(37)46-33-14-8-6-12-31(33)44-17-21-48(19-4-2)34(26-47)28-15-23-50-42(45)38(40(44)46)29(28)25-36(44)48/h1-2,5-15,27,29,34-42H,16-26H2/q+2/t27-,29-,34?,35-,36-,37+,38-,39+,40-,41+,42+,43-,44-,47+,48-/m0/s1.
What are the key properties of (1S,8R,9S,10R,12S,13S,16R,24R,29R,30R,31R,39R,42S,44S)-1,13-bis(prop-2-ynyl)-7,25-dioxa-23,32-diaza-1,13-diazoniatridecacyclo[27.12.2.19,16.03,13.04,10.08,32.012,16.017,22.024,30.031,39.033,38.039,42.023,44]tetratetraconta-4,17,19,21,27,33,35,37-octaene?
(1S,8R,9S,10R,12S,13S,16R,24R,29R,30R,31R,39R,42S,44S)-1,13-bis(prop-2-ynyl)-7,25-dioxa-23,32-diaza-1,13-diazoniatridecacyclo[27.12.2.19,16.03,13.04,10.08,32.012,16.017,22.024,30.031,39.033,38.039,42.023,44]tetratetraconta-4,17,19,21,27,33,35,37-octaene has a molecular weight of 662.88 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9S,10R,12S,13S,16R,24R,29R,30R,31R,39R,42S,44S)-1,13-bis(prop-2-ynyl)-7,25-dioxa-23,32-diaza-1,13-diazoniatridecacyclo[27.12.2.19,16.03,13.04,10.08,32.012,16.017,22.024,30.031,39.033,38.039,42.023,44]tetratetraconta-4,17,19,21,27,33,35,37-octaene is sourced from PubChem (CID 101249984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).