(8R)-6-prop-2-enyl-5-prop-2-ynyl-6-azaheptadecacyclo[30.10.1.02,31.04,8.08,30.09,28.012,27.013,25.016,24.017,22.020,40.021,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-1(43),2,9(28),10,12,14,16,18,20(40),21,23(36),24,26,29,31,33(37),34,38,41-nonadecaene

C48H21N — CID 135009794

IUPAC(8R)-6-prop-2-enyl-5-prop-2-ynyl-6-azaheptadecacyclo[30.10.1.02,31.04,8.08,30.09,28.012,27.013,25.016,24.017,22.020,40.021,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-1(43),2,9(28),10,12,14,16,18,20(40),21,23(36),24,26,29,31,33(37),34,38,41-nonadecaene
SMILESC#CCC1C2C=c3c4ccc5c6ccc7c8ccc9c%10ccc%11c%12c%13c(c3c3c4c5c4c6c7c5c8c9c(c%10%12)c6c%13c3c4c56)[C@]%112CN1CC=C
InChIInChI=1S/C48H21N/c1-3-5-27-26-15-24-23-11-10-20-19-7-6-17-18-8-9-21-22-12-13-25-36-34(22)39-31(21)30(18)37-28(17)29(19)38-32(20)33(23)40-35(24)47(48(25,26)16-49(27)14-4-2)46(36)45-43(39)41(37)42(38)44(40)45/h1,4,6-13,15,26-27H,2,5,14,16H2/t26?,27?,48-/m1/s1
InChIKeyLDHTXBXLJBIVOS-HKOPGDNYSA-N
MW611.70 g/mol
LogP10.68
Rot. Bonds3

About (8R)-6-prop-2-enyl-5-prop-2-ynyl-6-azaheptadecacyclo[30.10.1.02,31.04,8.08,30.09,28.012,27.013,25.016,24.017,22.020,40.021,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-1(43),2,9(28),10,12,14,16,18,20(40),21,23(36),24,26,29,31,33(37),34,38,41-nonadecaene

(8R)-6-prop-2-enyl-5-prop-2-ynyl-6-azaheptadecacyclo[30.10.1.02,31.04,8.08,30.09,28.012,27.013,25.016,24.017,22.020,40.021,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-1(43),2,9(28),10,12,14,16,18,20(40),21,23(36),24,26,29,31,33(37),34,38,41-nonadecaene (PubChem CID 135009794) has the molecular formula C48H21N and a molecular weight of 611.70 g/mol. Its IUPAC name is (8R)-6-prop-2-enyl-5-prop-2-ynyl-6-azaheptadecacyclo[30.10.1.02,31.04,8.08,30.09,28.012,27.013,25.016,24.017,22.020,40.021,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-1(43),2,9(28),10,12,14,16,18,20(40),21,23(36),24,26,29,31,33(37),34,38,41-nonadecaene.

Molecular Properties

Compound Name(8R)-6-prop-2-enyl-5-prop-2-ynyl-6-azaheptadecacyclo[30.10.1.02,31.04,8.08,30.09,28.012,27.013,25.016,24.017,22.020,40.021,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-1(43),2,9(28),10,12,14,16,18,20(40),21,23(36),24,26,29,31,33(37),34,38,41-nonadecaene
PubChem CID135009794
Molecular FormulaC48H21N
Molecular Weight611.70 g/mol
Exact Mass611.17
IUPAC Name(8R)-6-prop-2-enyl-5-prop-2-ynyl-6-azaheptadecacyclo[30.10.1.02,31.04,8.08,30.09,28.012,27.013,25.016,24.017,22.020,40.021,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-1(43),2,9(28),10,12,14,16,18,20(40),21,23(36),24,26,29,31,33(37),34,38,41-nonadecaene
SMILESC#CCC1C2C=c3c4ccc5c6ccc7c8ccc9c%10ccc%11c%12c%13c(c3c3c4c5c4c6c7c5c8c9c(c%10%12)c6c%13c3c4c56)[C@]%112CN1CC=C
InChIInChI=1S/C48H21N/c1-3-5-27-26-15-24-23-11-10-20-19-7-6-17-18-8-9-21-22-12-13-25-36-34(22)39-31(21)30(18)37-28(17)29(19)38-32(20)33(23)40-35(24)47(48(25,26)16-49(27)14-4-2)46(36)45-43(39)41(37)42(38)44(40)45/h1,4,6-13,15,26-27H,2,5,14,16H2/t26?,27?,48-/m1/s1
InChIKeyLDHTXBXLJBIVOS-HKOPGDNYSA-N
XLogP10.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.70
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (8R)-6-prop-2-enyl-5-prop-2-ynyl-6-azaheptadecacyclo[30.10.1.02,31.04,8.08,30.09,28.012,27.013,25.016,24.017,22.020,40.021,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-1(43),2,9(28),10,12,14,16,18,20(40),21,23(36),24,26,29,31,33(37),34,38,41-nonadecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8R)-6-prop-2-enyl-5-prop-2-ynyl-6-azaheptadecacyclo[30.10.1.02,31.04,8.08,30.09,28.012,27.013,25.016,24.017,22.020,40.021,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-1(43),2,9(28),10,12,14,16,18,20(40),21,23(36),24,26,29,31,33(37),34,38,41-nonadecaene?
The IUPAC name of (8R)-6-prop-2-enyl-5-prop-2-ynyl-6-azaheptadecacyclo[30.10.1.02,31.04,8.08,30.09,28.012,27.013,25.016,24.017,22.020,40.021,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-1(43),2,9(28),10,12,14,16,18,20(40),21,23(36),24,26,29,31,33(37),34,38,41-nonadecaene (CID 135009794) is (8R)-6-prop-2-enyl-5-prop-2-ynyl-6-azaheptadecacyclo[30.10.1.02,31.04,8.08,30.09,28.012,27.013,25.016,24.017,22.020,40.021,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-1(43),2,9(28),10,12,14,16,18,20(40),21,23(36),24,26,29,31,33(37),34,38,41-nonadecaene.
What is the SMILES notation for (8R)-6-prop-2-enyl-5-prop-2-ynyl-6-azaheptadecacyclo[30.10.1.02,31.04,8.08,30.09,28.012,27.013,25.016,24.017,22.020,40.021,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-1(43),2,9(28),10,12,14,16,18,20(40),21,23(36),24,26,29,31,33(37),34,38,41-nonadecaene?
The canonical SMILES for (8R)-6-prop-2-enyl-5-prop-2-ynyl-6-azaheptadecacyclo[30.10.1.02,31.04,8.08,30.09,28.012,27.013,25.016,24.017,22.020,40.021,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-1(43),2,9(28),10,12,14,16,18,20(40),21,23(36),24,26,29,31,33(37),34,38,41-nonadecaene is C#CCC1C2C=c3c4ccc5c6ccc7c8ccc9c%10ccc%11c%12c%13c(c3c3c4c5c4c6c7c5c8c9c(c%10%12)c6c%13c3c4c56)[C@]%112CN1CC=C.
What is the InChIKey of (8R)-6-prop-2-enyl-5-prop-2-ynyl-6-azaheptadecacyclo[30.10.1.02,31.04,8.08,30.09,28.012,27.013,25.016,24.017,22.020,40.021,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-1(43),2,9(28),10,12,14,16,18,20(40),21,23(36),24,26,29,31,33(37),34,38,41-nonadecaene?
The InChIKey is LDHTXBXLJBIVOS-HKOPGDNYSA-N. The full InChI is InChI=1S/C48H21N/c1-3-5-27-26-15-24-23-11-10-20-19-7-6-17-18-8-9-21-22-12-13-25-36-34(22)39-31(21)30(18)37-28(17)29(19)38-32(20)33(23)40-35(24)47(48(25,26)16-49(27)14-4-2)46(36)45-43(39)41(37)42(38)44(40)45/h1,4,6-13,15,26-27H,2,5,14,16H2/t26?,27?,48-/m1/s1.
What are the key properties of (8R)-6-prop-2-enyl-5-prop-2-ynyl-6-azaheptadecacyclo[30.10.1.02,31.04,8.08,30.09,28.012,27.013,25.016,24.017,22.020,40.021,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-1(43),2,9(28),10,12,14,16,18,20(40),21,23(36),24,26,29,31,33(37),34,38,41-nonadecaene?
(8R)-6-prop-2-enyl-5-prop-2-ynyl-6-azaheptadecacyclo[30.10.1.02,31.04,8.08,30.09,28.012,27.013,25.016,24.017,22.020,40.021,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-1(43),2,9(28),10,12,14,16,18,20(40),21,23(36),24,26,29,31,33(37),34,38,41-nonadecaene has a molecular weight of 611.70 g/mol, XLogP of 10.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-6-prop-2-enyl-5-prop-2-ynyl-6-azaheptadecacyclo[30.10.1.02,31.04,8.08,30.09,28.012,27.013,25.016,24.017,22.020,40.021,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-1(43),2,9(28),10,12,14,16,18,20(40),21,23(36),24,26,29,31,33(37),34,38,41-nonadecaene is sourced from PubChem (CID 135009794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).