(4aR)-9-[8-[(2S)-3-ethenyl-2-[(Z)-prop-1-enyl]-2,3-dihydroindol-1-yl]dibenzothiophen-2-yl]-4a,9a-dihydrocarbazole

C37H30N2S — CID 126685714

About (4aR)-9-[8-[(2S)-3-ethenyl-2-[(Z)-prop-1-enyl]-2,3-dihydroindol-1-yl]dibenzothiophen-2-yl]-4a,9a-dihydrocarbazole

(4aR)-9-[8-[(2S)-3-ethenyl-2-[(Z)-prop-1-enyl]-2,3-dihydroindol-1-yl]dibenzothiophen-2-yl]-4a,9a-dihydrocarbazole (PubChem CID 126685714) has the molecular formula C37H30N2S and a molecular weight of 534.73 g/mol. Its IUPAC name is (4aR)-9-[8-[(2S)-3-ethenyl-2-[(Z)-prop-1-enyl]-2,3-dihydroindol-1-yl]dibenzothiophen-2-yl]-4a,9a-dihydrocarbazole.

Molecular Properties

• Compound Name: (4aR)-9-[8-[(2S)-3-ethenyl-2-[(Z)-prop-1-enyl]-2,3-dihydroindol-1-yl]dibenzothiophen-2-yl]-4a,9a-dihydrocarbazole
• PubChem CID: 126685714
• Molecular Formula: C37H30N2S
• Molecular Weight: 534.73 g/mol
• Exact Mass: 534.21
• IUPAC Name: (4aR)-9-[8-[(2S)-3-ethenyl-2-[(Z)-prop-1-enyl]-2,3-dihydroindol-1-yl]dibenzothiophen-2-yl]-4a,9a-dihydrocarbazole
• SMILES: C=CC1c2ccccc2N(c2ccc3sc4ccc(N5c6ccccc6[C@H]6C=CC=CC65)cc4c3c2)[C@H]1/C=C\C
• InChI: InChI=1S/C37H30N2S/c1-3-11-32-26(4-2)27-12-5-8-15-33(27)38(32)24-18-20-36-30(22-24)31-23-25(19-21-37(31)40-36)39-34-16-9-6-13-28(34)29-14-7-10-17-35(29)39/h3-23,26,28,32,34H,2H2,1H3/b11-3-/t26?,28-,32+,34?/m1/s1
• InChIKey: WECWRUJTAVKJJM-FFFGEJIRSA-N
• XLogP: 10.15
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.73
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR)-9-[8-[(2S)-3-ethenyl-2-[(Z)-prop-1-enyl]-2,3-dihydroindol-1-yl]dibenzothiophen-2-yl]-4a,9a-dihydrocarbazole?

The IUPAC name of (4aR)-9-[8-[(2S)-3-ethenyl-2-[(Z)-prop-1-enyl]-2,3-dihydroindol-1-yl]dibenzothiophen-2-yl]-4a,9a-dihydrocarbazole (CID 126685714) is (4aR)-9-[8-[(2S)-3-ethenyl-2-[(Z)-prop-1-enyl]-2,3-dihydroindol-1-yl]dibenzothiophen-2-yl]-4a,9a-dihydrocarbazole.

What is the SMILES notation for (4aR)-9-[8-[(2S)-3-ethenyl-2-[(Z)-prop-1-enyl]-2,3-dihydroindol-1-yl]dibenzothiophen-2-yl]-4a,9a-dihydrocarbazole?

The canonical SMILES for (4aR)-9-[8-[(2S)-3-ethenyl-2-[(Z)-prop-1-enyl]-2,3-dihydroindol-1-yl]dibenzothiophen-2-yl]-4a,9a-dihydrocarbazole is C=CC1c2ccccc2N(c2ccc3sc4ccc(N5c6ccccc6[C@H]6C=CC=CC65)cc4c3c2)[C@H]1/C=C\C.

What is the InChIKey of (4aR)-9-[8-[(2S)-3-ethenyl-2-[(Z)-prop-1-enyl]-2,3-dihydroindol-1-yl]dibenzothiophen-2-yl]-4a,9a-dihydrocarbazole?

The InChIKey is WECWRUJTAVKJJM-FFFGEJIRSA-N. The full InChI is InChI=1S/C37H30N2S/c1-3-11-32-26(4-2)27-12-5-8-15-33(27)38(32)24-18-20-36-30(22-24)31-23-25(19-21-37(31)40-36)39-34-16-9-6-13-28(34)29-14-7-10-17-35(29)39/h3-23,26,28,32,34H,2H2,1H3/b11-3-/t26?,28-,32+,34?/m1/s1.

What are the key properties of (4aR)-9-[8-[(2S)-3-ethenyl-2-[(Z)-prop-1-enyl]-2,3-dihydroindol-1-yl]dibenzothiophen-2-yl]-4a,9a-dihydrocarbazole?

(4aR)-9-[8-[(2S)-3-ethenyl-2-[(Z)-prop-1-enyl]-2,3-dihydroindol-1-yl]dibenzothiophen-2-yl]-4a,9a-dihydrocarbazole has a molecular weight of 534.73 g/mol, XLogP of 10.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR)-9-[8-[(2S)-3-ethenyl-2-[(Z)-prop-1-enyl]-2,3-dihydroindol-1-yl]dibenzothiophen-2-yl]-4a,9a-dihydrocarbazole is sourced from PubChem (CID 126685714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).