5-tert-butyl-14-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-10-oxa-8-thia-3-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene

C37H31N3O2S — CID 155650067

About 5-tert-butyl-14-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-10-oxa-8-thia-3-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene

5-tert-butyl-14-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-10-oxa-8-thia-3-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene (PubChem CID 155650067) has the molecular formula C37H31N3O2S and a molecular weight of 581.74 g/mol. Its IUPAC name is 5-tert-butyl-14-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-10-oxa-8-thia-3-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene.

Molecular Properties

• Compound Name: 5-tert-butyl-14-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-10-oxa-8-thia-3-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene
• PubChem CID: 155650067
• Molecular Formula: C37H31N3O2S
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.21
• IUPAC Name: 5-tert-butyl-14-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-10-oxa-8-thia-3-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene
• SMILES: CC(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4ccc5oc6sc7cc(C(C)(C)C)cnc7c6c5c4)cc32)c1
• InChI: InChI=1S/C37H31N3O2S/c1-21(2)22-14-15-38-33(16-22)40-29-9-7-6-8-26(29)27-12-10-25(19-30(27)40)41-24-11-13-31-28(18-24)34-35-32(43-36(34)42-31)17-23(20-39-35)37(3,4)5/h6-21H,1-5H3
• InChIKey: ZGMQWYGWKSPKPM-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 53.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-14-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-10-oxa-8-thia-3-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene?

The IUPAC name of 5-tert-butyl-14-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-10-oxa-8-thia-3-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene (CID 155650067) is 5-tert-butyl-14-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-10-oxa-8-thia-3-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene.

What is the SMILES notation for 5-tert-butyl-14-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-10-oxa-8-thia-3-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene?

The canonical SMILES for 5-tert-butyl-14-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-10-oxa-8-thia-3-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene is CC(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4ccc5oc6sc7cc(C(C)(C)C)cnc7c6c5c4)cc32)c1.

What is the InChIKey of 5-tert-butyl-14-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-10-oxa-8-thia-3-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene?

The InChIKey is ZGMQWYGWKSPKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N3O2S/c1-21(2)22-14-15-38-33(16-22)40-29-9-7-6-8-26(29)27-12-10-25(19-30(27)40)41-24-11-13-31-28(18-24)34-35-32(43-36(34)42-31)17-23(20-39-35)37(3,4)5/h6-21H,1-5H3.

What are the key properties of 5-tert-butyl-14-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-10-oxa-8-thia-3-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene?

5-tert-butyl-14-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-10-oxa-8-thia-3-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene has a molecular weight of 581.74 g/mol, XLogP of 10.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-14-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-10-oxa-8-thia-3-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene is sourced from PubChem (CID 155650067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).