[1',3-bis(ethenyl)-14-methyl-7'-phenylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,3'-4H-[1]benzofuro[3,2-h]isoquinoline]-15-yl]-trimethylsilane

C43H39N2OSi+ — CID 174110653

IUPAC[1',3-bis(ethenyl)-14-methyl-7'-phenylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,3'-4H-[1]benzofuro[3,2-h]isoquinoline]-15-yl]-trimethylsilane
SMILESC=CC1=NC2(Cc3ccc4c(oc5cccc(-c6ccccc6)c54)c31)C(C=C)C1C2c2ccccc2-c2cc(C)c([Si](C)(C)C)c[n+]21
InChIInChI=1S/C43H39N2OSi/c1-7-33-41-40(31-18-13-12-17-30(31)35-23-26(3)37(25-45(35)41)47(4,5)6)43(33)24-28-21-22-32-39-29(27-15-10-9-11-16-27)19-14-20-36(39)46-42(32)38(28)34(8-2)44-43/h7-23,25,33,40-41H,1-2,24H2,3-6H3/q+1
InChIKeyHIXXBGOUOUYDMR-UHFFFAOYSA-N
MW627.88 g/mol
LogP9.49
Rot. Bonds4

About [1',3-bis(ethenyl)-14-methyl-7'-phenylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,3'-4H-[1]benzofuro[3,2-h]isoquinoline]-15-yl]-trimethylsilane

[1',3-bis(ethenyl)-14-methyl-7'-phenylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,3'-4H-[1]benzofuro[3,2-h]isoquinoline]-15-yl]-trimethylsilane (PubChem CID 174110653) has the molecular formula C43H39N2OSi+ and a molecular weight of 627.88 g/mol. Its IUPAC name is [1',3-bis(ethenyl)-14-methyl-7'-phenylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,3'-4H-[1]benzofuro[3,2-h]isoquinoline]-15-yl]-trimethylsilane.

Molecular Properties

Compound Name[1',3-bis(ethenyl)-14-methyl-7'-phenylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,3'-4H-[1]benzofuro[3,2-h]isoquinoline]-15-yl]-trimethylsilane
PubChem CID174110653
Molecular FormulaC43H39N2OSi+
Molecular Weight627.88 g/mol
Exact Mass627.28
IUPAC Name[1',3-bis(ethenyl)-14-methyl-7'-phenylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,3'-4H-[1]benzofuro[3,2-h]isoquinoline]-15-yl]-trimethylsilane
SMILESC=CC1=NC2(Cc3ccc4c(oc5cccc(-c6ccccc6)c54)c31)C(C=C)C1C2c2ccccc2-c2cc(C)c([Si](C)(C)C)c[n+]21
InChIInChI=1S/C43H39N2OSi/c1-7-33-41-40(31-18-13-12-17-30(31)35-23-26(3)37(25-45(35)41)47(4,5)6)43(33)24-28-21-22-32-39-29(27-15-10-9-11-16-27)19-14-20-36(39)46-42(32)38(28)34(8-2)44-43/h7-23,25,33,40-41H,1-2,24H2,3-6H3/q+1
InChIKeyHIXXBGOUOUYDMR-UHFFFAOYSA-N
XLogP9.49
TPSA29.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.88
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1',3-bis(ethenyl)-14-methyl-7'-phenylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,3'-4H-[1]benzofuro[3,2-h]isoquinoline]-15-yl]-trimethylsilane?
The IUPAC name of [1',3-bis(ethenyl)-14-methyl-7'-phenylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,3'-4H-[1]benzofuro[3,2-h]isoquinoline]-15-yl]-trimethylsilane (CID 174110653) is [1',3-bis(ethenyl)-14-methyl-7'-phenylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,3'-4H-[1]benzofuro[3,2-h]isoquinoline]-15-yl]-trimethylsilane.
What is the SMILES notation for [1',3-bis(ethenyl)-14-methyl-7'-phenylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,3'-4H-[1]benzofuro[3,2-h]isoquinoline]-15-yl]-trimethylsilane?
The canonical SMILES for [1',3-bis(ethenyl)-14-methyl-7'-phenylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,3'-4H-[1]benzofuro[3,2-h]isoquinoline]-15-yl]-trimethylsilane is C=CC1=NC2(Cc3ccc4c(oc5cccc(-c6ccccc6)c54)c31)C(C=C)C1C2c2ccccc2-c2cc(C)c([Si](C)(C)C)c[n+]21.
What is the InChIKey of [1',3-bis(ethenyl)-14-methyl-7'-phenylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,3'-4H-[1]benzofuro[3,2-h]isoquinoline]-15-yl]-trimethylsilane?
The InChIKey is HIXXBGOUOUYDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39N2OSi/c1-7-33-41-40(31-18-13-12-17-30(31)35-23-26(3)37(25-45(35)41)47(4,5)6)43(33)24-28-21-22-32-39-29(27-15-10-9-11-16-27)19-14-20-36(39)46-42(32)38(28)34(8-2)44-43/h7-23,25,33,40-41H,1-2,24H2,3-6H3/q+1.
What are the key properties of [1',3-bis(ethenyl)-14-methyl-7'-phenylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,3'-4H-[1]benzofuro[3,2-h]isoquinoline]-15-yl]-trimethylsilane?
[1',3-bis(ethenyl)-14-methyl-7'-phenylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,3'-4H-[1]benzofuro[3,2-h]isoquinoline]-15-yl]-trimethylsilane has a molecular weight of 627.88 g/mol, XLogP of 9.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1',3-bis(ethenyl)-14-methyl-7'-phenylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,3'-4H-[1]benzofuro[3,2-h]isoquinoline]-15-yl]-trimethylsilane is sourced from PubChem (CID 174110653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).